- Chimera-users - RBVI Mailing Lists

Re: [Chimera-users] Drug-Metal Complexation Modeling
by Mickey Branham 05 Jul '11

05 Jul '11

Thanks Elaine, Yes, your comments were helpful. I did a bit of window shopping with Chimera (very impressive) but I think for this project it may not be the right set of tools. Briefly, what we're trying to do is to produce stable complexes of the dipeptide carnosine with a heavy metal (i.e. ruthenium III) by high energy ball milling. So far this approach has been effective in producing nanosized particles which do contain [carn-Ru] complexes (ca. XRD, DSC/TGA, and FTIR) but their structure and molecularity appear to be polydispersed. We are trying to predict the most stable complex stoichiometry so that we can optimize milling parameters (e.g. temp, inert gas, speed and time) known to influence complex formation rate. Once we are able to reproducibly form the [carn-Ru] complex our plan is to characterize its anti-viral or anti-tumor activty. Don't know if this seems interesting but any comments from you would be appreciated. Thanks again for your response. Cheers Mickey >>> Elaine Meng 06/23/11 6:23 PM >>> Hello Mickey, Chimera has a "Metal Geometry" tool for assessing the coordination geometry within metal complexes, for example, identifying a protein complexation site as octahedral vs. pentagonal bipyramidal. It is intended for use with existing coordinates, such as from crystallography or output by other computational methods. Chimera does not include QM calculations, and would not replace the programs you mention if you are primarily interested in generating the coordinates in the first place. You can build structures with Chimera, but optimization is rather limited to only a few metals, and those that are handled are treated as point-charge VDW spheres (only minimization, no MD, and no QM to incorporate orbital directionality). It could be useful modifying existing metal complex structures, and as mentioned above, analyzing those structures output from other programs. I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Jun 22, 2011, at 11:11 PM, Mickey Branham wrote: > Dr. Meng > Our group is interested in drug-metal complexation modeling. We have ongoing MM and MD studies using Gaussian or COSMO, with mixed results. Before we embark on a new voyage into Chimera can you tell us its capacity for elucidating drug-metal complexes e.g. tetracycline-M+2. > > Cheers > Mickey > > Michael Lee Branham, PhD. > University of KwaZulu-Natal > School of Pharmacy and Pharmacology > Durban, South Africa > > Please find our Email Disclaimer here-->: http://www.ukzn.ac.za/disclaimer > Please find our Email Disclaimer here: http://www.ukzn.ac.za/disclaimer/

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System requirements
by יוכבד 04 Jul '11

04 Jul '11

Hi I'm looking into upgrading my computer and I was wondering whether Chimera runs properly on Windows7 and with a NVIDIA GT430 1GB graphic card. Thank you Yocheved

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Coordinates
by George Tzotzos 01 Jul '11

01 Jul '11

Hi everybody, Is there a way to find out the coordinates of the centre of mass of (a) protein; (b) a specific residue in a protein; (c) a ligand bound on a protein. I searched the Chimera documentation but didn't find anything appropriate. Maybe that my search terms were wrong. Many thanks and best regards George

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Re: [Chimera-users] Stereo vision with Quadro 600
by William Joseph Allen 29 Jun '11

29 Jun '11

Hi Greg, I was finally able to figure out what I was doing wrong. On the Nvidia control panel, I was changing the following settings: Stereo - Enable: 'On' Stereo - Display mode: 'Generic active stereo (with NVIDIA 3D vision)' For only specific programs (VMD, MOE, Chimera). That worked for VMD and MOE, but not for Chimera. As soon as I made those settings global, I was able to use stereo in Chimera. There must be other programs, like python.exe or something, that must also be stereo-enabled for this setup to work. Thanks again for your help, William Allen On 6/28/11 10:38 AM, Greg Couch wrote: > So according to the wglinfo output, your driver is not configured for stereo. > Check out the st/ro column, it is always a '.' and there should be some 'y's. > So no OpenGL stereo program should work. I did try the 275.36 driver with our > Quadro FX 3700, and stereo did work, so it is unclear why stereo isn't working > for you. To confirm that the driver configuration is working, try one of the > passive stereo options for the "Stereo - Display mode" and rerun wglinfo (or > Chimera) to see if stereo is supported. You also might want to go over the > driver settings with a colleague to see if either of you can spot anything, > and if that doesn't work, try an earlier version of the driver. > > Good luck, > > Greg > > On 6/27/2011 3:01 PM, William Joseph Allen wrote: >> Hi Greg, Here are the results: Thanks for your help! >> >> ########## >> C:\Users\William\Desktop>wglinfo.exe >> OpenGL vendor string: NVIDIA Corporation >> OpenGL renderer string: Quadro 600/PCI/SSE2 >> OpenGL version string: 4.1.0 >> OpenGL extensions (GL_): >> GL_ARB_blend_func_extended, GL_ARB_color_buffer_float, GL_ARB_compatibility, >> >> GL_ARB_copy_buffer, GL_ARB_depth_buffer_float, GL_ARB_depth_clamp, >> GL_ARB_depth_texture, GL_ARB_draw_buffers, GL_ARB_draw_buffers_blend, >> GL_ARB_draw_indirect, GL_ARB_draw_elements_base_vertex, >> GL_ARB_draw_instanced, GL_ARB_ES2_compatibility, >> GL_ARB_explicit_attrib_location, GL_ARB_fragment_coord_conventions, >> GL_ARB_fragment_program, GL_ARB_fragment_program_shadow, >> GL_ARB_fragment_shader, GL_ARB_framebuffer_object, GL_ARB_framebuffer_sRGB, >> GL_ARB_geometry_shader4, GL_ARB_get_program_binary, GL_ARB_gpu_shader5, >> GL_ARB_gpu_shader_fp64, GL_ARB_half_float_pixel, GL_ARB_half_float_vertex, >> GL_ARB_imaging, GL_ARB_instanced_arrays, GL_ARB_map_buffer_range, >> GL_ARB_multisample, GL_ARB_multitexture, GL_ARB_occlusion_query, >> GL_ARB_occlusion_query2, GL_ARB_pixel_buffer_object, >> GL_ARB_point_parameters, GL_ARB_point_sprite, GL_ARB_provoking_vertex, >> GL_ARB_robustness, GL_ARB_sample_shading, GL_ARB_sampler_objects, >> GL_ARB_seamless_cube_map, GL_ARB_separate_shader_objects, >> GL_ARB_shader_bit_encoding, GL_ARB_shader_objects, GL_ARB_shader_precision, >> GL_ARB_shader_subroutine, GL_ARB_shading_language_100, >> GL_ARB_shading_language_include, GL_ARB_shadow, GL_ARB_sync, >> GL_ARB_tessellation_shader, GL_ARB_texture_border_clamp, >> GL_ARB_texture_buffer_object, GL_ARB_texture_buffer_object_rgb32, >> GL_ARB_texture_compression, GL_ARB_texture_compression_bptc, >> GL_ARB_texture_compression_rgtc, GL_ARB_texture_cube_map, >> GL_ARB_texture_cube_map_array, GL_ARB_texture_env_add, >> GL_ARB_texture_env_combine, GL_ARB_texture_env_crossbar, >> GL_ARB_texture_env_dot3, GL_ARB_texture_float, GL_ARB_texture_gather, >> GL_ARB_texture_mirrored_repeat, GL_ARB_texture_multisample, >> GL_ARB_texture_non_power_of_two, GL_ARB_texture_query_lod, >> GL_ARB_texture_rectangle, GL_ARB_texture_rg, GL_ARB_texture_rgb10_a2ui, >> GL_ARB_texture_swizzle, GL_ARB_timer_query, GL_ARB_transform_feedback2, >> GL_ARB_transform_feedback3, GL_ARB_transpose_matrix, >> GL_ARB_uniform_buffer_object, GL_ARB_vertex_array_bgra, >> GL_ARB_vertex_array_object, GL_ARB_vertex_attrib_64bit, >> GL_ARB_vertex_buffer_object, GL_ARB_vertex_program, GL_ARB_vertex_shader, >> GL_ARB_vertex_type_2_10_10_10_rev, GL_ARB_viewport_array, GL_ARB_window_pos, >> >> GL_ATI_draw_buffers, GL_ATI_texture_float, GL_ATI_texture_mirror_once, >> GL_S3_s3tc, GL_EXT_texture_env_add, GL_EXT_abgr, GL_EXT_bgra, >> GL_EXT_bindable_uniform, GL_EXT_blend_color, GL_EXT_blend_equation_separate, >> >> GL_EXT_blend_func_separate, GL_EXT_blend_minmax, GL_EXT_blend_subtract, >> GL_EXT_compiled_vertex_array, GL_EXT_Cg_shader, GL_EXT_depth_bounds_test, >> GL_EXT_direct_state_access, GL_EXT_draw_buffers2, GL_EXT_draw_instanced, >> GL_EXT_draw_range_elements, GL_EXT_fog_coord, GL_EXT_framebuffer_blit, >> GL_EXT_framebuffer_multisample, GL_EXTX_framebuffer_mixed_formats, >> GL_EXT_framebuffer_object, GL_EXT_framebuffer_sRGB, GL_EXT_geometry_shader4, >> >> GL_EXT_gpu_program_parameters, GL_EXT_gpu_shader4, GL_EXT_multi_draw_arrays, >> >> GL_EXT_packed_depth_stencil, GL_EXT_packed_float, GL_EXT_packed_pixels, >> GL_EXT_pixel_buffer_object, GL_EXT_point_parameters, >> GL_EXT_provoking_vertex, GL_EXT_rescale_normal, GL_EXT_secondary_color, >> GL_EXT_separate_shader_objects, GL_EXT_separate_specular_color, >> GL_EXT_shader_image_load_store, GL_EXT_shadow_funcs, >> GL_EXT_stencil_two_side, GL_EXT_stencil_wrap, GL_EXT_texture3D, >> GL_EXT_texture_array, GL_EXT_texture_buffer_object, >> GL_EXT_texture_compression_dxt1, GL_EXT_texture_compression_latc, >> GL_EXT_texture_compression_rgtc, GL_EXT_texture_compression_s3tc, >> GL_EXT_texture_cube_map, GL_EXT_texture_edge_clamp, >> GL_EXT_texture_env_combine, GL_EXT_texture_env_dot3, >> GL_EXT_texture_filter_anisotropic, GL_EXT_texture_format_BGRA8888, >> GL_EXT_texture_integer, GL_EXT_texture_lod, GL_EXT_texture_lod_bias, >> GL_EXT_texture_mirror_clamp, GL_EXT_texture_object, >> GL_EXT_texture_shared_exponent, GL_EXT_texture_sRGB, GL_EXT_texture_swizzle, >> >> GL_EXT_texture_type_2_10_10_10_REV, GL_EXT_timer_query, >> GL_EXT_transform_feedback2, GL_EXT_vertex_array, GL_EXT_vertex_array_bgra, >> GL_EXT_vertex_attrib_64bit, GL_IBM_rasterpos_clip, >> GL_IBM_texture_mirrored_repeat, GL_KTX_buffer_region, GL_NV_alpha_test, >> GL_NV_blend_minmax, GL_NV_blend_square, GL_NV_complex_primitives, >> GL_NV_conditional_render, GL_NV_copy_depth_to_color, GL_NV_copy_image, >> GL_NV_depth_buffer_float, GL_NV_depth_clamp, GL_NV_explicit_multisample, >> GL_NV_fbo_color_attachments, GL_NV_fence, GL_NV_float_buffer, >> GL_NV_fog_distance, GL_NV_fragdepth, GL_NV_fragment_program, >> GL_NV_fragment_program_option, GL_NV_fragment_program2, >> GL_NV_framebuffer_multisample_coverage, GL_NV_geometry_shader4, >> GL_NV_gpu_program4, GL_NV_gpu_program4_1, GL_NV_gpu_program5, >> GL_NV_gpu_program_fp64, GL_NV_gpu_shader5, GL_NV_half_float, >> GL_NV_light_max_exponent, GL_NV_multisample_coverage, >> GL_NV_multisample_filter_hint, GL_NV_occlusion_query, >> GL_NV_packed_depth_stencil, GL_NV_parameter_buffer_object, >> GL_NV_parameter_buffer_object2, GL_NV_path_rendering, >> GL_NV_pixel_data_range, GL_NV_point_sprite, GL_NV_primitive_restart, >> GL_NV_register_combiners, GL_NV_register_combiners2, >> GL_NV_shader_buffer_load, GL_NV_texgen_reflection, GL_NV_texture_barrier, >> GL_NV_texture_compression_vtc, GL_NV_texture_env_combine4, >> GL_NV_texture_expand_normal, GL_NV_texture_lod_clamp, >> GL_NV_texture_multisample, GL_NV_texture_rectangle, GL_NV_texture_shader, >> GL_NV_texture_shader2, GL_NV_texture_shader3, GL_NV_transform_feedback, >> GL_NV_transform_feedback2, GL_NV_vertex_array_range, >> GL_NV_vertex_array_range2, GL_NV_vertex_attrib_integer_64bit, >> GL_NV_vertex_buffer_unified_memory, GL_NV_vertex_program, >> GL_NV_vertex_program1_1, GL_NV_vertex_program2, >> GL_NV_vertex_program2_option, GL_NV_vertex_program3, >> GL_NVX_conditional_render, GL_NVX_gpu_memory_info, GL_OES_depth24, >> GL_OES_depth32, GL_OES_depth_texture, GL_OES_element_index_uint, >> GL_OES_fbo_render_mipmap, GL_OES_get_program_binary, GL_OES_mapbuffer, >> GL_OES_packed_depth_stencil, GL_OES_rgb8_rgba8, GL_OES_standard_derivatives, >> >> GL_OES_texture_3D, GL_OES_texture_float, GL_OES_texture_float_linear, >> GL_OES_texture_half_float, GL_OES_texture_half_float_linear, >> GL_OES_texture_npot, GL_OES_vertex_array_object, GL_OES_vertex_half_float, >> GL_SGIS_generate_mipmap, GL_SGIS_texture_lod, GL_SGIX_depth_texture, >> GL_SGIX_shadow, GL_SUN_slice_accum, GL_WIN_swap_hint, WGL_EXT_swap_control. >> >> WGL extensions: >> WGL_ARB_buffer_region, WGL_ARB_create_context, >> WGL_ARB_create_context_profile, WGL_ARB_create_context_robustness, >> WGL_ARB_extensions_string, WGL_ARB_make_current_read, WGL_ARB_multisample, >> WGL_ARB_pbuffer, WGL_ARB_pixel_format, WGL_ARB_pixel_format_float, >> WGL_ARB_render_texture, WGL_ATI_pixel_format_float, >> WGL_EXT_create_context_es2_profile, WGL_EXT_extensions_string, >> WGL_EXT_framebuffer_sRGB, WGL_EXT_pixel_format_packed_float, >> WGL_EXT_swap_control, WGL_NVX_DX_interop, WGL_NV_DX_interop, >> WGL_NV_DX_interop2, WGL_NV_copy_image, WGL_NV_float_buffer, >> WGL_NV_gpu_affinity, WGL_NV_multisample_coverage, >> WGL_NV_render_depth_texture, WGL_NV_render_texture_rectangle, >> WGL_NV_swap_group, WGL_NV_video_capture. >> >> visual x bf lv rg d st ge ge r g b a ax dp st accum buffs ms >> id dep cl sp sz l ci b ro ne ac sz sz sz sz bf th cl r g b a ns b >> ----------------------------------------------------------------------- >> 0x01 32 wn . 32 . r . . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0x02 32 wn . 32 . r . . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0x03 32 wn . 32 . r . . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0x04 32 wn . 32 . r . . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0x05 32 wn . 32 . r . . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0x06 32 wn . 32 . r . . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0x07 32 wn . 32 . r y . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0x08 32 wn . 32 . r y . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0x09 32 wn . 32 . r y . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0x0a 32 wn . 32 . r y . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0x0b 32 wn . 32 . r y . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0x0c 32 wn . 32 . r y . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0x0d 32 wn . 32 . r y . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0x0e 32 wn . 32 . r y . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0x0f 32 wn . 32 . r y . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0x10 32 wn . 32 . r y . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0x11 32 wn . 32 . r y . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0x12 32 wn . 32 . r y . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0xf5 32 wn . 32 . r . . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0xf6 32 wn . 32 . r . . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0xf7 32 wn . 32 . r . . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0xf8 32 wn . 32 . r . . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0xf9 32 wn . 32 . r . . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0xfa 32 wn . 32 . r . . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0xfb 32 wn . 32 . r y . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0xfc 32 wn . 32 . r y . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0xfd 32 wn . 32 . r y . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0xfe 32 wn . 32 . r y . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0xff 32 wn . 32 . r y . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0x100 32 wn . 32 . r y . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0x101 32 wn . 32 . r y . . . 8 8 8 . 4 24 . 16 16 16 16 0 0 >> 0x102 32 wn . 32 . r y . . . 8 8 8 8 4 24 . 16 16 16 16 0 0 >> 0x103 32 wn . 32 . r y . . . 8 8 8 . 4 24 8 16 16 16 16 0 0 >> 0x104 32 wn . 32 . r y . . . 8 8 8 8 4 24 8 16 16 16 16 0 0 >> 0x105 32 wn . 32 . r y . . . 8 8 8 . 4 . . 16 16 16 16 0 0 >> 0x106 32 wn . 32 . r y . . . 8 8 8 8 4 . . 16 16 16 16 0 0 >> 0x16f 32 wn . 32 . r . . y . 8 8 8 . . 32 8 16 16 16 . 0 0 >> 0x170 32 wn . 32 . r . . y . 8 8 8 . . 16 8 16 16 16 . 0 0 >> 0x171 32 wn . 32 . r y . y . 8 8 8 . . 32 8 16 16 16 . 0 0 >> 0x172 32 wn . 32 . r y . y . 8 8 8 . . 16 8 16 16 16 . 0 0 >> 0x173 32 wn . 32 . r . . y . 8 8 8 8 . 32 8 16 16 16 16 0 0 >> 0x174 32 wn . 32 . r . . y . 8 8 8 8 . 16 8 16 16 16 16 0 0 >> 0x175 32 wn . 32 . r y . y . 8 8 8 8 . 32 8 16 16 16 16 0 0 >> 0x176 32 wn . 32 . r y . y . 8 8 8 8 . 16 8 16 16 16 16 0 0 >> 0x177 32 wn . 32 . c . . y . . . . . . 32 8 . . . . 0 0 >> 0x178 32 wn . 32 . c . . y . . . . . . 16 8 . . . . 0 0 >> 0x179 32 wn . 32 . c y . y . . . . . . 32 8 . . . . 0 0 >> 0x17a 32 wn . 32 . c y . y . . . . . . 16 8 . . . . 0 0 >> 0x17b 24 bm . 24 . r . . y . 8 8 8 . . 32 8 16 16 16 . 0 0 >> 0x17c 24 bm . 24 . r . . y . 8 8 8 . . 16 8 16 16 16 . 0 0 >> 0x17d 24 bm . 24 . r . . y . 8 8 8 8 . 32 8 16 16 16 16 0 0 >> 0x17e 24 bm . 24 . r . . y . 8 8 8 8 . 16 8 16 16 16 16 0 0 >> 0x17f 24 bm . 24 . c . . y . . . . . . 32 8 . . . . 0 0 >> 0x180 24 bm . 24 . c . . y . . . . . . 16 8 . . . . 0 0 >> 0x181 16 bm . 16 . r . . y . 5 5 5 . . 32 8 11 11 10 . 0 0 >> 0x182 16 bm . 16 . r . . y . 5 5 5 . . 16 8 11 11 10 . 0 0 >> 0x183 16 bm . 16 . r . . y . 5 5 5 8 . 32 8 8 8 8 8 0 0 >> 0x184 16 bm . 16 . r . . y . 5 5 5 8 . 16 8 8 8 8 8 0 0 >> 0x185 16 bm . 16 . c . . y . . . . . . 32 8 . . . . 0 0 >> 0x186 16 bm . 16 . c . . y . . . . . . 16 8 . . . . 0 0 >> 0x187 8 bm . 8 . r . . y . 3 3 2 . . 32 8 11 11 10 . 0 0 >> 0x188 8 bm . 8 . r . . y . 3 3 2 . . 16 8 11 11 10 . 0 0 >> 0x189 8 bm . 8 . r . . y . 3 3 2 8 . 32 8 8 8 8 8 0 0 >> 0x18a 8 bm . 8 . r . . y . 3 3 2 8 . 16 8 8 8 8 8 0 0 >> 0x18b 8 bm . 8 . c . . y . . . . . . 32 8 . . . . 0 0 >> 0x18c 8 bm . 8 . c . . y . . . . . . 16 8 . . . . 0 0 >> 0x18d 4 bm . 4 . r . . y . 1 1 1 . . 32 8 5 6 5 . 0 0 >> 0x18e 4 bm . 4 . r . . y . 1 1 1 . . 16 8 5 6 5 . 0 0 >> 0x18f 4 bm . 4 . r . . y . 1 1 1 8 . 32 8 4 4 4 4 0 0 >> 0x190 4 bm . 4 . r . . y . 1 1 1 8 . 16 8 4 4 4 4 0 0 >> 0x191 4 bm . 4 . c . . y . . . . . . 32 8 . . . . 0 0 >> 0x192 4 bm . 4 . c . . y . . . . . . 16 8 . . . . 0 0 >> ----------------------------------------------------------------------- >> visual x bf lv rg d st ge ge r g b a ax dp st accum buffs ms >> id dep cl sp sz l ci b ro ne ac sz sz sz sz bf th cl r g b a ns b >> ----------------------------------------------------------------------- >> ########## >> >> >> >> >> >> On 6/27/11 4:42 PM, Greg Couch wrote: >>> Those settings should work for Chimera too. Please download >>> http://www.cgl.ucsf.edu/home/gregc/wglinfo.exe, run it in a terminal window >>> (eg., All Programs / Accessories / Command Prompt), and send the results >>> directly back to me. wglinfo lists all of the possible OpenGL framebuffer >>> configurations and should confirm if OpenGL is reporting that stereo is >>> available and with which graphics capabilities. I'll summarize what I find >>> to chimera-users. >>> >>> -- Greg >>> >>> On 06/27/2011 12:34 PM, William Joseph Allen wrote: >>>> Hi Greg, >>>> >>>> Thank you very much for your quick reply. >>>> >>>> I had actually already changed those settings in the Nvidia control panel. >>>> They are as follows: >>>> >>>> Stereo - Enable: 'On' >>>> Stereo - Display mode: 'Generic active stereo (with NVIDIA 3D vision)' >>>> >>>> The display mode you mentioned in your reply was not an option in my Nvidia >>>> control panel. Although, this is the only setting that really makes sense >>>> for what I am doing, and I tried most of the other settings without >>>> success. I also tried toggling some of the other features in a non-random >>>> way, but without success. >>>> >>>> These two settings, however, are the changes that made stereo in VMD and >>>> MOE start working (both of which use OpenGL). But, for whatever reason, >>>> Chimera still gives those previously mentioned errors when I try to turn on >>>> stereo. If it helps, the monitor is an Asus 120 Hz LCD display connected by >>>> a dual-link DVI cable directly to the graphics card. No DIN connector is >>>> involved. >>>> >>>> Thanks again, >>>> >>>> William Allen >>>> >>>> >>>> >>>> On 6/27/11 1:42 PM, Greg Couch wrote: >>>>> It's should be a driver configuration issue. There are two different 3D >>>>> graphics APIs on Windows, Direct3D and OpenGL, and most Windows >>>>> applications use the former and Chimera uses the latter (because it works >>>>> on Linux and Mac OS X too). To configure OpenGL stereo in the Quadro >>>>> driver on Windows, bring up the NVIDIA Control Panel, navigate to 3D >>>>> Settings, then Manage 3D Settings. And in those options, set "Stereo - >>>>> Enable" to on, and "Stereo - Display mode" to the appropriate type of >>>>> stereo, in your case, my guess would be "On-board DIN connector (with >>>>> NVIDIA 3D Vision)". >>>>> >>>>> HTH, >>>>> >>>>> Greg >>>>> >>>>> On 06/27/2011 08:02 AM, William Joseph Allen wrote: >>>>>> Hello Chimera Users, >>>>>> >>>>>> I am trying to view molecules in sequential stereo in Chimera (v 1.5.3). >>>>>> When I >>>>>> choose Camera -> Sequential Stereo, I get an error that says: "Unable to >>>>>> turn on >>>>>> stereo viewing (Unable to find hardware support / couldn't choose pixel >>>>>> format / >>>>>> Couldn't configure tool widget)". >>>>>> >>>>>> Here is a little bit of the background: >>>>>> >>>>>> The machine is a new Dell desktop running 64-bit Windows 7. I installed a >>>>>> Quadro >>>>>> 600 graphic cards, and I am using the Nvidia 3D vision wireless glasses >>>>>> kit. The >>>>>> version of the Nvidia driver is 275.36, which I believe is the latest >>>>>> version. I >>>>>> should also note that I was able to successfully configure VMD and MOE to >>>>>> work >>>>>> in Stereo with set up described, so I know that 3D should work, I just >>>>>> can't get >>>>>> it to work in Chimera. >>>>>> >>>>>> Previous messages in the mailing archive seem to indicate that the >>>>>> specific type >>>>>> of graphics card or the version of the driver is usually the problem. >>>>>> From what >>>>>> I have read, the Quadro 600 should be compatible. I guess my only concern >>>>>> is the >>>>>> version of the driver. It seems there was some bugs in the 197.x, 258.x, and >>>>>> 259.x versions of the driver, and 266.45 was reported to work. I have >>>>>> version >>>>>> 275.36, should I be worried about a bug or is there something else I missed? >>>>>> >>>>>> Than you for your help, >>>>>> >>>>>> William Allen >>>> >>>> >>> >>> >> > > -- William Joseph Allen, Ph.D. Robert C. Rizzo Research Group Department of Applied Mathematics and Statistics Stony Brook University http://rizzo.ams.sunysb.edu/~wjallen/

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creating a peptide bond between two fragments
by Glenn Millhauser 28 Jun '11

28 Jun '11

Hi Folks, I am trying to add a four amino acid segment to the N-terminus of a protein in the pdb. I can generate the four residue stretch and move its C-term close to the N-term of the structured protein. I can then select the C' and N atoms, which are about 1.0 Angstrom apart. At that point, I am stuck. Not sure how to add a bond and then create a proper structure. I've played around with Join Models, but no luck. Without a peptide bond recognized by Chimera, ribbons are discontinuous. Any ideas? Many thanks, glenn Glenn L. Millhauser Department of Chemistry & Biochemistry UC Santa Cruz Santa Cruz, CA 95064 831 459 2176 voice 831 566 3337 cell 831 459 2935 fax 831 824 4645 google voice glennm(a)ucsc.edu http://chemistry.ucsc.edu/~glennm http://www.chemistry.ucsc.edu/faculty/millhauser.html

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Capping a clipped sphere representation
by Michelle E. McCully 28 Jun '11

28 Jun '11

Hi, I would like to create an image of a protein shown in van der Waals spheres with a clipped surface. I'd like each individual sphere/atom to be capped and colored the same color as the atom. Is this possible? I can show the protein in spheres and clip it using the side view dialog, but the clipped spheres show up as shells instead of solid balls. I also have found directions for capping and coloring surfaces, but I don't see a way to make the clipped surface colored by atom. It seems that building my protein out of sphere shapes and clipping that would give me the desired effect, but I was hoping there was something easier and built-in that I'm missing. Thanks for your help, Michelle

4 5

Stable 64bit version
by Guy Hughes 28 Jun '11

28 Jun '11

Hello, I am an MPhil researcher at the University of Manchester based in laboratory of Professor Bob Ford. I have been using cryo-electron tomography to build a 3D volume containing mucins (High Mr heavily glycosylated polypeptides) which are what my research focusses on. We use a Tecnai 300kV Polara and Gatan's Digital Micrograph software to create tomograms of our samples and then IMOD to view them. Recently I was told that Chimera would be a very useful tool when married with the data from IMOD so I downloaded a copy from your website. I regret to admit that I had several problems with the programme and eventually had to delete. The main problem was that my computer continued to blue-screen and perform very slowly if at all. The labtop I was using has the following spec.; CPU: Intel Core i5 VGA: NVIDIA Geforce 310M/1GB DDR3 RAM: DDRIII 4GB (2GB*2) OS: Windows 7 64-bit Is my PC inadequate or is it possible I downloades a corrupted/unstable version of Chimera? I would very much like to try and start using Chimera again but would first like some advice on what the original problem may have been. Any suggestions or help would be greatly appreciated. Thanks, Guy Hughes.

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chimera setup
by yp sun 28 Jun '11

28 Jun '11

Dear sir, I want to setup the chimera 1.5.3 program on windows XP system, but the setup cannot be finished, it retures a error information that says: "Unable to excute file: C:/program file/chimera 1.5.3/bin/pythonn.exe." How can I solve the problem? Thanks. Best regards Yeping Sun PhD CAS Key Laboratory of Pathogenic Microbiology & Immunology INSTITUTE OF MICROBIOLOGY CHINESE ACADEMY OF SCIENCES NO.1 Beichen West Road,Chaoyang District,Beijing 100101,china

2 1

preserving the serial numbering
by George White 28 Jun '11

28 Jun '11

Hi, I am wondering is there any way to write a pdb from Chimera that preserves the original atom serial numbering of the input pdb. Chimera seems to apply its own renumbering (i.e. making the number of the 1st atom #1 etc.) . Thanks in advance, George

3 2

ViewDock compound state
by S. Pea 27 Jun '11

27 Jun '11

Hello, I was wondering if there is an option in ViewDock to create more bins (flags) in the "change compound state"? Currently there is an option to change the compound state from Viable, to either Deleted or Purged but is there an option to put extra user defined states. Thanks, Magdalena

2 2

Stereo vision with Quadro 600
by William Joseph Allen 27 Jun '11

27 Jun '11

Hello Chimera Users, I am trying to view molecules in sequential stereo in Chimera (v 1.5.3). When I choose Camera -> Sequential Stereo, I get an error that says: "Unable to turn on stereo viewing (Unable to find hardware support / couldn't choose pixel format / Couldn't configure tool widget)". Here is a little bit of the background: The machine is a new Dell desktop running 64-bit Windows 7. I installed a Quadro 600 graphic cards, and I am using the Nvidia 3D vision wireless glasses kit. The version of the Nvidia driver is 275.36, which I believe is the latest version. I should also note that I was able to successfully configure VMD and MOE to work in Stereo with set up described, so I know that 3D should work, I just can't get it to work in Chimera. Previous messages in the mailing archive seem to indicate that the specific type of graphics card or the version of the driver is usually the problem. From what I have read, the Quadro 600 should be compatible. I guess my only concern is the version of the driver. It seems there was some bugs in the 197.x, 258.x, and 259.x versions of the driver, and 266.45 was reported to work. I have version 275.36, should I be worried about a bug or is there something else I missed? Than you for your help, William Allen

2 3

Select
by George Tzotzos 27 Jun '11

27 Jun '11

Can anyone provide some help. I'm trying to select two specific oxygen atoms in different residues (98 and 142). The command select :142@O1 :98@O1 selects only 1 atom (that of residue 142). I tried select :98@O1 only. The output is "selection" cleared. I'm rather puzzled. Any help would be greatly appreciated Regards George

2 1

pdb to xml
by Damien LARIVIERE 24 Jun '11

24 Jun '11

Dear all, WritePDB enables to save a displayed structure in the pdb format. Is there a way to save the structure into the PDBML format? If not, do you know a (simple) way to do that? Many thanks Damien

2 1

Water Ice Structures
by Matthew Thompson 24 Jun '11

24 Jun '11

I am looking for the crystal structures of "normal" ice (Ih), ice(VI), and ice(VII). I have found the .cif file for ice(VI), but I can't seem to get it to load properly into Chimera. I am really only familiar with using pdb's in Chimera. These would be used in a presentation given this coming weekend at the National School for Neutron and X-ray Scattering. Any help in this would be greatly appreciated Thanks Matt _ Matthew K. Thompson, PhD North Carolina State University Raleigh, NC 27695 Office: 919-515-2105 Cell: 919-455-1775

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Re: [Chimera-users] Drug-Metal Complexation Modeling
by Elaine Meng 23 Jun '11

23 Jun '11

Hello Mickey, Chimera has a "Metal Geometry" tool for assessing the coordination geometry within metal complexes, for example, identifying a protein complexation site as octahedral vs. pentagonal bipyramidal. It is intended for use with existing coordinates, such as from crystallography or output by other computational methods. Chimera does not include QM calculations, and would not replace the programs you mention if you are primarily interested in generating the coordinates in the first place. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/metalgeom/metalgeo…> You can build structures with Chimera, but optimization is rather limited to only a few metals, and those that are handled are treated as point-charge VDW spheres (only minimization, no MD, and no QM to incorporate orbital directionality). It could be useful modifying existing metal complex structures, and as mentioned above, analyzing those structures output from other programs. <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/editing/editing.ht…> <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/minimize/minimize.…> <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/minimize/minimize.…> I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Jun 22, 2011, at 11:11 PM, Mickey Branham wrote: > Dr. Meng > Our group is interested in drug-metal complexation modeling. We have ongoing MM and MD studies using Gaussian or COSMO, with mixed results. Before we embark on a new voyage into Chimera can you tell us its capacity for elucidating drug-metal complexes e.g. tetracycline-M+2. > > Cheers > Mickey > > Michael Lee Branham, PhD. > University of KwaZulu-Natal > School of Pharmacy and Pharmacology > Durban, South Africa > > Please find our Email Disclaimer here-->: http://www.ukzn.ac.za/disclaimer >

1 0

computer advice
by Ryan Woltz 21 Jun '11

21 Jun '11

Dear Chimera, We are looking at getting a new computer for our lab to used for only modeling. We are planning using chimera, pymol, and dock 6.4 as primary programs for this. What specifications i.e. graphic cards, ram, do you recommend us getting? Thank you, Ryan Woltz UC Davis Cardiology

2 1

Segmentation fault
by Jean-Francois Menetret 20 Jun '11

20 Jun '11

Hello, I have installed chimera (chimera-alpha-linux_x86_64.bin) on my Ubuntu laptop. The session crashes with segmentation fault without apparent reasons (30% memory usage; 0% swap) and even when doing nothing ... How can I debug this situation ? Jean-Francois

2 1

Manual placement of ligand into the receptor binding site
by George Tzotzos 20 Jun '11

20 Jun '11

Hi everybody, I'm trying to simulated ligand binding by molecular dynamics. I'd like to place a ligand into the binding site of a receptor molecule downloaded from the Protein Data Bank. The ligand has not been co-crystalised with the protein and its coordinates do not match those of the protein. Is there a way that I can achieve a coordinate "translation" manually by using Chimera? Thanks in advance for any suggestions Regards George

2 1

custom residue label
by Sasha Tkachev 20 Jun '11

20 Jun '11

How to programmatically set a residue label to an arbitrary text, e.g. to say something like: rlabel :656.E "Lys-57" What happens in some structures, like for instance 1U35 structure that contains H3 proteins, is that residue numbers in a PDB file is different from residue number of the sequence. In this particular example Lys57 of H3 on chain E maps to PDB residue number 656. So if I use default labeling I am getting wrong results...

2 2

Inner Cavities
by Mueller, Juergen-Joachim 20 Jun '11

20 Jun '11

Dear helper, I know the general pathway to get an inner cavity with CHIMERA 1.5.2 e.g. tools surface surfnet #0 MESH Apply control click on mesh (all bubbles selected) commandline:ac Sc control click on bubble of interest (select only 1 bubble) select invert (selected models) all wrong bubbles are selected action surface hide .... My problem is, there is no inner bubble detected in my molecule but there is one! There were ligands which have been removed before. What happens? Is there a probe sphere too large? Where can it set smaller? Thank you for help, Juergen

2 2

opening image stack
by chinmaya joshi 17 Jun '11

17 Jun '11

Can you help me how I can open a stack of .png images using a command line in chimera. I will have a set of images and I want to open the stack in chimera using the command line. Is there any python script for this? Waiting for replies

2 1

Sequence aligment
by Simon Sham 17 Jun '11

17 Jun '11

Hi, Is it possible that to do a sequence alignment in Chimera given only a text file with 2 protein amino acid sequences? I have the pdb files but there are some missing amino acids in them. Thanks for your help. Simon

2 1

Chimera-1.5.3 on RHEL 5 Linux workstation does not display surface
by Starr Hazard 15 Jun '11

15 Jun '11

Folks, I recently upgraded my LINUX to RHEL 5 (its an old machine and RHEL 6 did not recognize my old graphics card so I settled for RHEL5). I have installed xterm (eg yum install xerm). I downloaded Chimera 1.5.3 build 33475 2011-5-24 17:23 When I read in a PDB file and then try to display a surface, the calculation finishes but the display of the surface is fragmented with only a few of the triangular surface components displayed. The issue is not confined to a particular PDB. A windows version 1.5.3 works nominally with respect to surface display. So I am wondering if I have my xterm properly installed. Can you suggest some things for me to examine? Thanks Starr

3 2

Chimera API question
by Jonathan Rodgers 15 Jun '11

15 Jun '11

Hello, After looking through the Chimera documentation and examples, I couldn't find any mention of working with volumes. Is that data currently accessible through the API? Thanks, Jonathan Rodgers

5 8

help
by chinmaya joshi 14 Jun '11

14 Jun '11

Hello, I want to write a script in python to open a set of images in chimera set a viewpoint(rotate, translate,etc). and make a movie out of them all through command line for my project. Can someone please let me know how it can be done. I am new to python. Can anyone tell me any good links for these? The documentation on chimera ucsf is a bit confusing. Thanks. Chinmaya

3 11

Biological dimer shows up as a monomer
by James Ferrell 13 Jun '11

13 Jun '11

I'm new to Chimera and trying to create a figure panel for a paper. I'm running Chimera on a Mac from the graphical interface. The protein is a a yeast topoisomerase II. Its PDB ID is 2RGR. If I view the protein with Cn3D I can see the whole biological unit, in which the protein is present as a symmetrical dimer (with some DNA strands too). If I view it with Chimera I see a protein monomer. The problem is I want to illustrate a particular intermolecular salt bridge, which is present in the dimer but isn't present in the monomer. Is there some preference to toggle to allow Chimera to display the whole biological unit? Or would I have to artificially build a dimer out of two monomer models? Thanks, Jim -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- James E. Ferrell, Jr., M.D., Ph.D. Professor and Chair of Chemical and Systems Biology Stanford University School of Medicine

2 1

Protein Design
by Jared Adolf-Bryfogle 13 Jun '11

13 Jun '11

2 1

Re: [Chimera-users] [chimera-dev] Protofibril model
by Elaine Meng 09 Jun '11

09 Jun '11

Dear Lihong and others, The Multiscale Models tool in Chimera is meant for this purpose --- it shows low-resolution surfaces, which are often preferred for large complexes. In Chimera I tried opening 1ei3, then started Multiscale Models (in menu under Tools... Higher-Order Structure), then clicked the "Make models" button at the bottom of the multiscale dialog. This shows the structure with low-resolution surfaces and automatically uses different colors for the different chains. You can adjust the colors, surface resolution, etc. in the dialog. Click the dialog's Help button to see its manual page. There is also a copy here: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/multiscale/framemu…> I also tried it with 1m1j, which also worked fine on my computer. I hope this helps, Elaine ---------- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On Jun 9, 2011, at 12:13 PM, Russell M. Taylor II wrote: > Dear Lihong, > I am glad to hear that Chimera let you start down this path. > I'm CCing the Chimera developer mailing list in case they know of a better solution. > You can also join the chimera users list at http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users/index.html and then post a query there. > > The following is a somewhat convoluted path to get where you want to go. Hopefully someone on one of the above mailing lists will know a better one. If you need to go down this path, we should probably set a time for us to sit down together and go through this. > > Download MGLTools from http://mgltools.scripps.edu/downloads. I ran the Windows installer. > This launched the Python Molecule Viewer. > Select Compute/Coarse Molecular Surface. Kept the default parameters. This produced a surface that was near the outside of the molecule. > Clicked to turn off the red dot under the CPK label so that we only see the surface. > Selected File/Save/VRML 2.0 (.wrl) file. Also saved STL file. > > I was able to load the resulting .wrl file back into Chimera. This should provide you with a simplified model. You should be able to adjust the parameters for the coarse saving to get different model quality. > > I attach the resulting coarse model (inside a Zip file) to this email. > Russ > > [Things below I tried that didn't work] > > (Fine surface) > Select File/Read Molecule. Opened 1EI3.pdb (when I used 1M1J.pdb, it crashed trying to make the surface). > Compute/Molecular Surface/Compute Molecular Surface. Used the default parameters (other parameters caused it to crash). This produced a fine molecular surface. This could be used directly or simplified. > > VMD uses a program called MSMS, but can't run it. When I go to the MSMS home page, it eventually redirects me to MGLTools from Scripps. > > NOPE: > > You can load the PDB file into the VMD program (File/New, select the file name and click Load on the Molecule File Browser). Then select Graphics/Representations from the VMD Main menu. Then pull down Drawing Method and select Surf. Turn off the "Apply Changes Automatically" control and then set the Probe Radius to 4.0 and click Apply. > To turn off the little axes display, select Display/Axes/Off > To save the resulting geometry, select File/Render from the main menu. Pull down "Render using" and select Wavefront. Change the .obj file name to one that is useful to you (I named id protofibril.obj). Click the "Start Rendering" button. > > Open Blender (available from blender.org) Press delete to get rid of the cube that is created by default. > Select File/Import/Wavefront to load the model. Pick the file name and then click "Import a Wavefront OBJ" > > At 10:18 AM 6/7/2011, lihong huang wrote: >> Dear Dr. Taylor, >> >> I am postdoc working in Dr. Susan Lord's lab. According to your suggestion, we set up the protofibril model using UCSF Chimera program which is very nice. Now we want to move on to make small fiber model, however, the program run very slowly when we add more fibrinogen molecules. We are thinking if we could make the fibrinogen molecule lose more details, maybe the program could run easily. Do you know which program could do this? We just want to show the basic shape of fibrinogen, no needs to show very detailed part, such as alpha, beta and gamma chains. Thanks a lot for your help. >> >> Lihong Huang, >> Postdco >> Pathology and lab medicine > > --- > Russell M. Taylor II, Ph.D. taylorr(a)cs.unc.edu > CB #3175, Sitterson Hall www.cs.unc.edu/~taylorr > University of North Carolina, Voice: (919) 962-1701 > Chapel Hill, NC 27599-3175 FAX: (919) 962-1799 <protofibril.zip>_______________________________________________ > Chimera-dev mailing list > Chimera-dev(a)cgl.ucsf.edu > http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-dev

2 1

Contacts
by George Tzotzos 07 Jun '11

07 Jun '11

Hi everybody, I'm trying to analyse AMBER trajectories of protein/ligand complexes. The objective of my exercise is to find out contacts/interactions between the ligand and the receptor in the course of the trajectory. Is there a way of doing this DIRECTLY in Chimera? Or one has to first perform clustering of structures and then work out clashes/contacts on the representative structures that are dumped from the trajectory. Best regards George

2 1

mac default directory
by Dougherty, Matthew T 06 Jun '11

06 Jun '11

Hi- Where is the default directory for movie images on the mac? thanks, Matthew Dougherty National Center for Macromolecular Imaging Baylor College of Medicine

2 1

coordinate rotation measuring
by Jeffrey Hu 06 Jun '11

06 Jun '11

Hi, I'm currently working on a gp140 model and have docked coordinates for 2 different conformations. I am trying to measure the rotation between the docked coordinates using the method in the EM-fit tutorial and i had a few questions. How does the "measure rotation #1 #3 showslab true" command measure the rotation? How does it determine the axis of rotation? Is it possible for me to create my own axis? Is there any way to increase the size of the slabs (they are too small visually)? -Thanks!

3 2

Smooth edge when masking volume data
by Tom Goddard 03 Jun '11

03 Jun '11

> Thanks, Tom. That helped a lot. However, is there anyway to smooth out the masked edge? I end up with chopped voxels (looks like stair-steps), rather than getting an interpolated smooth surface at the edge. This is true whether I am masking directly, or the inverted view. > > Kelly Hi Kelly, When you mask volume data in Chimera using Volume Eraser or the mask command it sets the density values to zero outside the surface. In places where high density crosses the surface the masked result looks horrible -- volume contour surface is jagged with stair-steps following the pattern of the volume grid. I don't have any trick to make that surface look smooth. I have two ideas about how to approach the problem. One is to not have the density fall to zero immediately outside the surface. If it rolled off gradually the contour surface of the masked data would look better. I'm not optimistic that that will produce a good result. The second approach is to do something different from masking. Instead clip the volume surface with the sphere surface and cover the resulting holes with patches of the actual smooth sphere surface. I think this would look very nice and the patches of sphere could be a different coloring which would give a nice visual indication that you have cut through high density. I have not implemented either of these two ideas. Just last week I had a lengthy discussion on this problem with Greg Pintilie and Ernesto Arias. Greg said he might try the gradual fall-off technique. I include that email discussion below. Tom -------- Original Message -------- From: Greg Pintilie To: Tom Goddard Date: 5/24/11 6:10 PM > Right - it's numpy to the rescue; I'll give it a shot... I think if we > use a smoothing filter with relatively high width the staircase effect > may not be as bad as you think... though then the boundaries may > become exceedingly smooth; so it will be a fine balance. Will let you > know how it goes! > > Greg > > > > On Tue, May 24, 2011 at 7:42 PM, Tom Goddard wrote: >> Hi Greg, >> >> It's an interesting idea. But it seems to me there will still be a >> discontinuity in map values. For example imagine you have a box shaped >> region with density values 1 inside and 0 outside. The Gaussian filter of >> that will give values approximately equal to 0.5 at the surface (if the >> Gaussian is half in the 1 region and half in the 0 region). So I think the >> drop from 1 to 0.5 on the surface is likely to give the same ugly artifacts. >> That said, implementation would be trivial. Just compute the Gaussian >> smoothing and copy it only where the original map has zeros (can be done >> with a line or two of tricky numpy Python code). >> >> You know Gaussian smoothing is what the heat equation produces. If you >> modify your idea so the non-zero density points are fixed temperature >> sources, and the heat flows to the zero grid points (by averaging neighbor >> temperatures) then you would get a continuous fall-off. Again it is a >> pretty easy calculation in Python/numpy. But I'm not optimistic about the >> results. The trouble is we've created this horrible stair step surface and >> it will take pretty long range smoothing to get rid of the stair steps. I >> think a good smooth cut is going to require stepping back and not producing >> the stair steps in the first place -- you need a boundary definition that is >> smooth instead of discretized. For instance when we make a contour surface >> we trilinear interpolate the 8 nearest grid points and the surface comes out >> smooth. Not quite sure how to do the equivalent for watershed regions. >> >> Tom >> >>> Sounds good - thanks for all those insights, Tom. I agree that >>> solution is not ideal, but I'm glad it helps at least a bit. I just >>> got an idea that might be interesting to try - I mentioned that you >>> can Gaussian-filter the masked map, which would lessen that huge drop >>> in density values at the boundary, but this removes good detail from >>> the actual map as well. What I'm thinking to try is to do the filter, >>> but only apply it to voxels with 0 density values (the masked >>> portion); that way the original density map gets left alone, and the >>> boundary no longer has a drop from some density value to 0... what do >>> you think Tom, could there be an easy way to implement this using >>> current functions? Done voxel by voxel in python would probably be >>> exceedingly slow... >>> >>> Greg >>> >>> >>> >>> On Tue, May 24, 2011 at 7:04 PM, Ernesto Arias >>> wrote: >>>> Hi, >>>> >>>> I tried and is working. The problem is that I'm visualizing the volume >>>> close >>>> to the noise level, so the segmentation at lower thresholds could be >>>> trickier, but I think I'll can deal with it. >>>> >>>> I really appreciate your help. >>>> Ernesto. >>>> >>>> >>>> >>>> >>>> On Tue, May 24, 2011 at 4:20 PM, Tom Goddard wrote: >>>>> Hi Ernesto, >>>>> >>>>> Yes, now I understand. The Segger regions only include grid points >>>>> above the contour level that was displayed when you made the >>>>> segmentation. >>>>> So when you mask to one of those regions, then use a contour level that >>>>> is >>>>> the same or lower (or even a little higher) than the Segger contour >>>>> level >>>>> you get a horrible surface because the density has been set to zero >>>>> everywhere below the segmentation contour level. The solution is to use >>>>> a >>>>> low contour level when you do the segmentation -- a contour level >>>>> substantially lower than what you plan to use to actually view the >>>>> masked >>>>> regions, so that the zero density values are not near the eventual >>>>> contour >>>>> surface you will be displaying. The Color Zone approach is effectively >>>>> doing this, since it includes all the density out to a specified >>>>> distance. >>>>> >>>>> Tom >>>>> >>>>> Hi, >>>>> >>>>> I see what you mean, but I'm not sure why I get different results. Maybe >>>>> I'm not explaining well what I'm doing There are attached some images >>>>> and >>>>> volumes to illustrate it better. >>>>> >>>>> When I segment the map using segger, mask the original map using the >>>>> segger "Regions->mask map with selected" I get the segger.mrc map or the >>>>> segger_masked_region.png that I'm attaching. >>>>> However, when I place some markers around the same region of the >>>>> original >>>>> map, color the map using Color Zone, and do the Split map option I get >>>>> much >>>>> better results (color_zone.mrc and color_zone_masked_region.png). >>>>> >>>>> One thing I noticed is that the histograms of segger.mrc and >>>>> color_zone.mrc are completely different. The segger.mrc volume has a >>>>> sharp >>>>> cutoff at low threshold values whereas color_zone.mrc has a more >>>>> continuous >>>>> histogram. Could it be the problem? >>>>> >>>>> Thanks so much for your help. >>>>> Ernesto. >>>>> >>>>> >>>>> >>>>> >>>>> >>>>> On Tue, May 24, 2011 at 10:10 AM, Tom Goddard wrote: >>>>>> Hi Ernesto, Greg, >>>>>> >>>>>> The Color Zone splitting tool uses the same method of setting density >>>>>> values to zero outside the region. So the jagged surface appearance >>>>>> should >>>>>> be every bit as bad looking as the Segger ones. If color zone really >>>>>> does >>>>>> look better you'd have to show me an example. It shouldn't look any >>>>>> better. >>>>>> >>>>>> The problem is fundamentally that Segger defined the boundary between >>>>>> regions by saying which grid point are in the region and which are >>>>>> outside >>>>>> the region. So the surface has stair steps matching the volume grid >>>>>> points. >>>>>> I don't have a good idea of how to smooth this jagged surface out. >>>>>> Ideally >>>>>> I'd want to see the jagged surface as smooth, but colored differently >>>>>> from >>>>>> the other parts of the surface. I'd like the different coloring >>>>>> because at >>>>>> this surface patch you have cut through high density -- it is an >>>>>> artificial >>>>>> boundary. When you hide that by masking it makes misleading images. I >>>>>> have >>>>>> an idea about how to achieve both these goals but it is not implemented >>>>>> yet. >>>>>> Basically I don't mask the volume. Instead I intersect the volume >>>>>> surface >>>>>> with the masking surface. By "intersect" I mean I show the mask >>>>>> surface >>>>>> wherever it lies inside the volume surface, and the volume surface >>>>>> wherever >>>>>> it lies inside the mask, and hide everything else. The mask surface >>>>>> and >>>>>> volume surface can have two different colors. Another way to think of >>>>>> this >>>>>> idea is that I clip the volume surface using the mask surface. We >>>>>> already >>>>>> allow you to clip a surface with a plane in Chimera. This is just a >>>>>> generalization where you can clip a surface with some arbitrary other >>>>>> surface. This isn't too hard to implement, but I want the boundary >>>>>> where >>>>>> the volume surface and the mask surface meet to be a smooth curve. >>>>>> That >>>>>> requires cutting up the the triangles of the original surfaces. I've >>>>>> been >>>>>> meaning to try this for years now. I think it would look great. >>>>>> >>>>>> One further comment. Segger makes its region surfaces using the list >>>>>> grid points in the regions, so how does it make the surface look >>>>>> smooth? >>>>>> The main trick it uses is "surface smoothing", 5 iterations with >>>>>> smoothing >>>>>> factor 0.25. You can enable this for the volume surfaces using the >>>>>> Surface >>>>>> and Mesh Options panel and see if it helps. Segger also rebins the >>>>>> grid >>>>>> points which may help the appearance and that is possible but not so >>>>>> easy to >>>>>> duplicate with a volume surface using standard Chimera features. >>>>>> >>>>>> Tom >>>>>> >>>>>>> Hi Ernesto, >>>>>>> >>>>>>> That is a good point, I'm not completely familiar with how the color >>>>>>> zone tool splits out a subsection of the map, so I am cc-ing Tom >>>>>>> Goddard, who I think wrote that tool, and is a developer of Chimera >>>>>>> and co-developer of Segger. Tom, could you look at the message Ernesto >>>>>>> sent and my reply, both below? Let us know if you have any further >>>>>>> insights into how we can make segmented-region-masked maps have nicer >>>>>>> boundaries... >>>>>>> >>>>>>> Greg >>>>>>> >>>>>>> >>>>>>> >>>>>>> On Sun, May 22, 2011 at 8:26 PM, Ernesto >>>>>>> Arias >>>>>>> wrote: >>>>>>>> Hi Greg, >>>>>>>> >>>>>>>> Thanks so much for answering my question. Everything is crystal >>>>>>>> clear. >>>>>>>> For illustrating the segmentation results I can use the segmented >>>>>>>> regions, >>>>>>>> but I wanted to make a morphing and some movies using the segmented >>>>>>>> regions >>>>>>>> and I would be easier if I could save the maps without loosing >>>>>>>> details. >>>>>>>> I >>>>>>>> tried to use a lower threshold and also to filter the volume before >>>>>>>> segmenting it, but the results are not much better. >>>>>>>> >>>>>>>> I'm not a programmer so I'm sorry if I say nonsenses. Using Chimera >>>>>>>> "Color >>>>>>>> zone" tool you can color different regions in the volume using >>>>>>>> markers >>>>>>>> or >>>>>>>> atoms, and it has the option of splitting the colored regions into >>>>>>>> different >>>>>>>> maps and save them. In that case I don't notice a a coarser surface >>>>>>>> in >>>>>>>> the >>>>>>>> manually segmented maps. Could I use the segger information to color >>>>>>>> the >>>>>>>> volume with Color zone, and use the split map option to segment the >>>>>>>> map? >>>>>>>> >>>>>>>> Thanks again for your help, >>>>>>>> Ernesto. >>>>>>>> >>>>>>>> >>>>>>>> >>>>>>>> On Fri, May 20, 2011 at 7:50 AM, Greg Pintilie >>>>>>>> wrote: >>>>>>>>> Hi Ernesto, >>>>>>>>> >>>>>>>>> Sorry for the slow response - but thanks for the message and the >>>>>>>>> question. I believe the artefact you are noticing is that when you >>>>>>>>> mask the map with the segmented region, the map densities are set to >>>>>>>>> 0 >>>>>>>>> everywhere except inside the region. Hence instad of a gradual >>>>>>>>> decrease in density at the boundary, making the surface smooth, as >>>>>>>>> you >>>>>>>>> can see in your original map, now there is a sudden drop from some >>>>>>>>> density value to 0 in the segment-masked map. This manifests itself >>>>>>>>> as >>>>>>>>> a coarser surface (as you describe it, the triangles look bigger >>>>>>>>> because you can actually see them). I've sort of know about this >>>>>>>>> problem for a while, but I'm not sure I know yet a good way to >>>>>>>>> address >>>>>>>>> it. I've tried, for example, to extend the segmented regions by a >>>>>>>>> small number of voxels when masking the map, however this looks even >>>>>>>>> worse (it sometimes looks like little fragments coming out of the >>>>>>>>> surface). As long as you know why this happes (let me know if it's >>>>>>>>> still not clear, and I'll try to explain more), I hope at least it >>>>>>>>> seems reasonable. If you have any ideas on how to address it, please >>>>>>>>> let me know! Meanwhile, here are some things you might try to get >>>>>>>>> around this issue: >>>>>>>>> >>>>>>>>> 1) filter the masked map - use the Volume Data / Volume Filter tool >>>>>>>>> - >>>>>>>>> this will remove some signal from your map, but it will make the >>>>>>>>> boundaries smoother as well >>>>>>>>> >>>>>>>>> 2) if you're mainly concerned about illustrating the segmentation >>>>>>>>> results, re-segment the masked map, and use the segmented region for >>>>>>>>> illustration - the segmented region is always smooth as you might >>>>>>>>> have >>>>>>>>> noticed... >>>>>>>>> >>>>>>>>> I hope this helps, and again let me know if you have any ideas... >>>>>>>>> >>>>>>>>> Greg >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> On Tue, May 17, 2011 at 6:51 PM, Ernesto >>>>>>>>> Arias >>>>>>>>> wrote: >>>>>>>>>> Dear Greg, >>>>>>>>>> >>>>>>>>>> My name is Ernesto and I'm a postdoc in James Berger's lab at UC >>>>>>>>>> Berkeley. >>>>>>>>>> I'm using segment 1.6 built in chimera 1.5.3 and is working >>>>>>>>>> remarkably >>>>>>>>>> well. >>>>>>>>>> I have a question and I'd be grateful if you could answer it. >>>>>>>>>> I want to save in individual mrc files the segmented regions of my >>>>>>>>>> map, >>>>>>>>>> but >>>>>>>>>> when I do it and open the volume of the subregion region it seems >>>>>>>>>> like >>>>>>>>>> the >>>>>>>>>> triangle size is bigger than in the segmentation and in the >>>>>>>>>> original >>>>>>>>>> volume. >>>>>>>>>> I tryed to save the segmented volumes using the "File->save" >>>>>>>>>> options >>>>>>>>>> of >>>>>>>>>> segger as well as "Regions->Mask map with selected", but I get the >>>>>>>>>> same >>>>>>>>>> results. >>>>>>>>>> I don't know if I'm explaining myself clear enough, so I attach two >>>>>>>>>> pictures >>>>>>>>>> to try to illustrate what is happening. >>>>>>>>>> Do you know how can I save segmented regions without this loss of >>>>>>>>>> quality? >>>>>>>>>> >>>>>>>>>> Thanks very much for you help, >>>>>>>>>> Sincerely, >>>>>>>>>> Ernesto. >>>>>>>>>> >>>>>>>>>> >>>>>>>>>> >>>>> >> >> > Thanks, Tom. That helped a lot. However, is there anyway to smooth out the masked edge? I end up with chopped voxels (looks like stair-steps), rather than getting an interpolated smooth surface at the edge. This is true whether I am masking directly, or the inverted view. > > Kelly > > On Mon, 16 May 2011 12:18:01 -0700 > Tom Goddard wrote: >> Hi Kelly, >> >> There is no command to position the volume eraser sphere using typed coordinates. >> >> If you want to erase a spherical region centered on the center of a virus map use the shape and mask commands: >> >> shape sphere radius 120 center 0,0,0 coord #0 color blue >> mask #0 #1 invert true >> >> The first command makes a spherical surface of radius 120 Angstroms at center 0,0,0 (Angstroms) in the map #0 coordinate frame colored blue. The second command copies the region of map #0 outside the sphere #1, making a new volume data set. >> >> The main trouble here is figuring out the coordinates of the center of virus map. The virus map origin is set in the Volume dialog Coordinates panel where you specify the grid index for position (0,0,0). In the above example I've got the map origin set to the center of the virus (EMDB 1058, grid index 87 for a size 175 map, base index is 0). You can use >> >> shape sphere radius 120 center #0 color blue >> >> which puts the center at the center of the bounding box of the displayed surface for map #0. But that doesn't in general give you the exact center of symmetry. So it is better to find the exact grid point that is the center of symmetry used when the map was calculated. >> >> Tom >> >>> Hi, >>> >>> I would like to place the origin of the eraser to correspond with the >>> center of my map but haven't found a way to define its position based on >>> coordinates, only by moving it with the mouse. Is there a line command >>> or other menu option that allows me to set the position more precisely? >>> >>> Thanks, >>> Kelly

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Secondary Structures in MD data
by Simon Sham 01 Jun '11

01 Jun '11

Hi, I am interested in analysizing the secondary structures from a period of MD trajectories. Is it possible to do that in Chimera? Thanks for your insight. Best, Simon

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Asymmetric partial charges on symmetric atoms
by Brian Fochtman 31 May '11

31 May '11

Hi, When adding partial charges (AM1-BCC) to small molecules in chimera, we observed that atoms in symmetrical groups are not assigned the same partial charge. Specifically, the two oxygens in a carboxyl group are not assigned the same partial charge. See excerpt from mol2 file below: carboxyl: 20 C20 23.4850 19.6920 64.8870 C.2 1 BCZ 0.9226 21 O21 22.2660 19.7760 65.0340 O.co2 1 BCZ -0.9253 22 O22 24.2040 20.8120 64.7970 O.co2 1 BCZ -0.7643 There is a significant difference in partial charge between the two carboxyl oxygens (0.161). This problem was observed in both older (with mopac) and newer (with sqm) versions of chimera. The molecule is peramivir from the pdb1L7F crystal structure. Similar problems were observed for other molecules that inhibit Neuraminidase for example those 1L__ pdb structures. This problem is also observed when assigning am1bcc charges to the mol2 file using antechamber/sqm directly. Best Regards, Brian Fochtman, Trent Balius, Sudipto Mukherjee

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Chimera with 50000 pdb files
by mselvaraj＠mbu.iisc.ernet.in 31 May '11

31 May '11

Dear all, I have some 50000 pdbs obtained from a md simulation of my protein. I would like to calculate ellipsoid (with 'measure inertia' command) around the protein molecule in each pdb and get their axes. Is there a provision/script in chimera to run multiple pdbs and get the axes in a file separately? Any suggestions on this will be helpful. Thanks in advance. yours truly, M. Selvaraj, Graduate student, Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.

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Molecular representation & FindHbond
by George Tzotzos 31 May '11

31 May '11

Hi everybody, I've successfully loaded my protein. It is represented in ribbon. I want to select three specific residues (e.g. HIS22, TYR53 and VAL124), show them in ball & stick and find Hbonds between them. I follow the procedure below: 1. select #0:22,53,124. Chimera returns: 55 atoms, 54 bonds 2. show sel 3. repr bs sel 4. FindHbond (see snapshot). Nothing is displayed. Instead, I see under the command window: 109 hydrogen bonds found. These are ALL the Hbonds found in the protein. I'd appreciate your guidance how to deal with this. Another related issue is the carboxy terminal residue. In this case VAL124. It is deprotonated. Is it possible to protonate it and then look for Hbons? Thanks in advance for your advice Regards George

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Re: [Chimera-users] An ellipsoid around a protein
by Elaine Meng 30 May '11

30 May '11

Dear M, Chimera questions should be sent to chimera-users(a)cgl.ucsf.edu (CC'd here). In Chimera you can calculate and display the inertia ellispoid for any set of atoms with the command "measure inertia." For example, you could open the protein structure in Chimera, show the command line (from Favorites menu) and then enter the command: measure inertia protein The principal axis information is given in the Reply Log. There are other keywords, such as to control the color of the ellipsoid. See: <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/measure.html#inertia> I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On May 29, 2011, at 9:45 PM, mselvaraj(a)mbu.iisc.ernet.in wrote: > Dear sir, > I would like to calcualte an ellipsoid with its principle axis for a > protein molecule,given its PDB. I came across your discussion on > chimera-users discussion.. Do you have a program that can calculate the > ellipsoid and its principle axes. It would be very help ful for my > analysis. Thanks in advance. > > yours sincerely, > M. Selvaraj, > Graduate student, > Molecular Biophysis Unit, > Indian Institute of Science, > Bangalore 560 012 >

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system freeze completly with ubuntu 10.10
by Mario Dejung 27 May '11

27 May '11

Hello, I have some trouble with chimera on my old laptop. My complete system is freezing after a few seconds. I can not restart X server or switching to a console or anything, even the mouse pointer is not moving. I tried 32 bit chimera 1.5.2 and 1.5.3, both have the same problem. I have 64 MB graphical memory available, but the maps I am loading are very small, like less then 4MB and the system crashs also, even if I open just one map. Does anyone has a good suggestion? Since the whole system is freezing, I am not able to switch back to a terminal to look for error messages or similar. Kind regards Mario

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Import IMOD models into Chimera
by Thomas Heuser 27 May '11

27 May '11

Hi all, Is it possible to open IMOD model files in Chimera? I have used IMOD (with imodmesh) to generate a model of my structure and would now like to load this IMOD model file (.mod) as a volume into Chimera. Is that doable? Thanks a lot in advance and big cheers, Tom -- XXXXXXXXXXXXXXXXXXXXXXX Thomas Heuser Nicastro Lab Rosenstiel Center, MS029 Brandeis University 415 South Street Waltham, MA 02454-9110 Phone: (+ 1) 781 736 2608

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question about "measure rotation"
by Bobby Laird 25 May '11

25 May '11

I am using the measure rotation command in chimera to calculate the degree of rotation between two dimers, which make up a tetramer. I am using the following commands to accomplish this: mmaker #1:.A,.B #0:.A,.B pair ss write relative #0 #1 /tmp/ab-aligned.pdb close #1 open #1 /tmp/ab-aligned.pdb mmaker #1:.C,.D #0:.C,.D pair ss measure rotation #0 #1 I have noticed that when I use the "measure rotation" command that can get two different answers. I realize that the two answers are the result of an arbitrary decision made by the measure tool that result in a +/- of the same angle (i.e. 6 versus 174 degrees). Since I am looking at more several crystal structures, is there a way to force "measure rotation" to always make the same decision so that I know what relative direction the rotations are in to each other? Thanks _______________________________ Bobby W. Laird

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installation of headless chimera
by bharat gupta 24 May '11

24 May '11

Hi, I am new to chimera and I am trying to install it on fedora core 6 . After followng the instructions given in installation manual nothing happens in my system. Can anybody tell me how can I install the headless version of chimera .. Thanks in advance for help -- Bharat Ph.D. Candidate Room No. : 7202A, 2nd Floor Biomolecular Engineering Laboratory Division of Chemical Engineering and Polymer Science Pusan National University Busan -609735 South Korea Lab phone no. - +82-51-510-3680, +82-51-583-8343 Mobile no. - 010-5818-3680 E-mail : monu46010(a)yahoo.com

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Re: [Chimera-users] Proline sidechain broken (with backbone as a ribbon)?
by Visvaldas K. 24 May '11

24 May '11

I'm very sorry, I take my question back. Actions->Atoms/bonds->Show will do the trick. Vis

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Proline sidechain broken (with backbone as a ribbon)?
by Visvaldas K. 23 May '11

23 May '11

Hi, I really like the default view of a loaded PDB file, where the whole protein is shown as a ribbon, but also the sidechains next to the heterogroups are shown. Proline shows up in this representation as a sort of rhomboid (or kite) shape, which is okay. However, I cannot achieve the same effect for proline when I select proline manually. If I do Actions->Atom/bonds->sidechain/base->show, the proline sidechain appears as a broken rhomboid, which looks more like a hook, i.e. a one of the bonds is missing to close the loop. How do I obtain a "closed" proline sidechain look? Thank you, Vis

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centering a volume to an atom's coordinate
by Roni Rayes 23 May '11

23 May '11

Hi, I am trying to center volumes (cylinders and spheres that I created using spider) to an atom from a pdb file. When I created the volumes I made sure that their center is in the middle of the box containing the volume. I tried to set the coordinate of the volume to the atom's coordinate (in the coordinate tab under volume viewer) but the position of the volume was not centered to the coordinates provided. Any idea on how to do that? Thank you Roni

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PipesAndPlanks
by George Tzotzos 23 May '11

23 May '11

Hi everybody, I'm dealing with a dimeric hexahelical bundle. I've been trying to name the individual helices (e.g. a1, a2, etc) and colour them differently to no avail. Obviously, I'm missing something. Your guidance will be greatly appreciated. Have a good weekend George PS. Sorry if you receive this message for a second time. It was sent from a different address earlier and I'm not sure if it reached the list.

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Pack molecules in Unit Cell
by Joe Osmundson 20 May '11

20 May '11

Hi everyone, I would like to transform a pdb so that it fits nicely in the unit cell, which seems to be described here: http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/unitcell/unitcell.… as "Pack molecules in unit cell". However, this is not an option when I bring up the options in the Unit Cell tool (although literally everything else that should be there IS indeed there). Is there a glitch in the most recent version? Is there an easy way to script this to essentially move the model (and its crystallographic mate) into the center of the unit cell? Thanks, Joe Osmundson Darst Lab Rockefeller University

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Completely reinstall chimera
by Daniel Hitchcock 20 May '11

20 May '11

Hi, I want to completely uninstall chimera and remove all the settings from the program. I notice though if I uninstall and reinstall though, it still has all the settings and history from before. How can I completely remove Chimera from the computer so I can return to default settings? Thank you -daniel

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solid-cylinder representation of helices
by Francesco Pietra 19 May '11

19 May '11

HI: Is any plan about a solid-cylinder representation of protein helices? It would be very useful to represent pathways of ligands inside a protein (in combination with centroid). Helices allow a less defined 3D perspective, especially when all is projected into a screen or paper. Thanks francesco pietra

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Visualising PDB files from AMBER
by George Tzotzos 18 May '11

18 May '11

Hi everybody, I've generated a average pdb structure from an AMBER trajectory. The structure contains one water molecule (named: WAT). I fail to visualise it in Chimera despite the fact that I can select it. I'm using Chimera 1.5.2 on OSX 10.6.7 Any ideas explaining this behaviour? I'm attaching the relevant file. Thank you in advance for your help Best regards George

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Re: [Chimera-users] Pseudobonds disappearing during morphing movie
by Elaine Meng 17 May '11

17 May '11

Hi Alan, Sorry, there isn't currently a command to apply residue class, only scaling (ribscale) and style (ribrepr): <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/ribbonstyle/ribbon…> Some possibilities: - save session with morph already calculated and residue class applied. Your script would then restore the session, play the trajectory, and record the movie. I agree this is not as nice, since then you are saving two files instead of one, and the session file is large. You wouldn't have to wait for the morph to recalculate, however. - use a small python script to apply the residue class. Your Chimera script could open that python file, which automatically executes it. One of the other developers would have to supply the python (beyond my skill set, sorry), and that also requires having two files, albeit much smaller than a session file. In general when playing a morph with ribbons that show secondary structure, consider whether you need to recalculate the secondary structure assignments with "ksdssp" at each frame. To execute a set of commands at each frame, one would use the "perframe" command in combination with "alias": <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/perframe.html> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/alias.html> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/ksdssp.html> For example, your script could contain something like: alias ^redefine ksdssp #2 perframe redefine movie record coordset #2 1,21; wait 21; ~perframe I hadn't used ksdssp/perframe in my examples since (perhaps fortuitously) the secondary structure didn't change that much. If you are just displaying a tube or licorice which doesn't show secondary structure with different widths, it doesn't matter, however. You're right that the shape tube surface will not automatically morph along with the structures, but it might work to destroy/recreate it at each coordinate frame using "perframe". Interesting idea... I haven't tried it, though! I hope this helps, Elaine On May 13, 2011, at 6:10 AM, Alan Cheung wrote: > Thanks Elaine! Yes, the reported thickness was 3.333 (pixels?) and that seems to match the width of the pseudobond i see on the video. The width isn't too bad, and i can live with it. > > Thanks for the explanations and tip too. > > One last question : can I apply a saved residue class (from the ribbon style editor) via a command? I'm morphing a mixture of ribbon and side chain atoms and (for a leucine residue) the CA-CB bond is unrealistically long, but seems ok if i remove the orientation atom (O) from the residue class. I saw the "shape tube" feature in the documentation that draws a tube through CA atoms, but i guessed it's not morphable (and might also not include my precious pseudobond ;) ) > > Many thanks again for the quick replies! > > Alan > > On 12/05/2011 19:22, Elaine Meng wrote: >> Hi Alan, >> Never mind about the PDBs, I made up my own by deleting parts of the structures in my favorite morph test case. >> >> I think I answered all of your issues except for the pseudobonds completely disappearing with "morph movie nogui true" -- I did reproduce that problem, and it seems like a bug, albeit mysterious. I'll file a report about that one, but in the meanwhile I hope you will be able to manage without using that option. >> >> One minor thing is that I generally recommend adding a few more wait frames to the recording after the morph plays, to avoid any "motion blur" effect at the end you might get as a result of encoding. I didn't see much of that effect in my test case proteins using your script, however. It may be because the morph is spread out over 50 frames so there is less differences between adjacent frames, but I was also using different PDBs than you. >> Best, >> Elaine >> >> On May 12, 2011, at 9:25 AM, Elaine Meng wrote: >> >>> Hi Alan, >>> I haven't tried the whole script yet (can you send me the PDB files? I'll keep them private, i.e. only for the development group here if you send them just to me) but will try to address the low-hanging fruit in your set of questions: >>> >>> (A) lines thinner in saved movie. In general, lines such as silhouette edges and pseudobonds may turn out thinner in saved images and movies when you are doing "supersampling," which initially saves a larger image and samples it down to the final requested size. You can check if this is the issue by using File... Save Image to save a single image -- the dialog should report the maximum achievable linewidth given the requested size and amount of supersampling. The reason is that there is an upper limit to how fat your computer can draw the lines (at least via the method used by Chimera). If you have 2x2 supersampling, for example, Chimera will try to make the lines twice as fat in the initial larger image, but may run into this upper limit. Then when the image is sampled down to the final size, the lines may not be as thick as they appear in the interactive display. You could try using lower supersampling. Also make sure you are using a recent version (1.5.3 candida > te ! >>> or 1.6) because there was a lines-too-thin-in-images bug a couple of months ago. >>> >>> (B) setattr "p" vs. "g" -- this is because some attributes are for individual pseudobonds (p) and some attributes are defined for whole pseudobond groups (g). Individual pseudobonds don't have a linewidth attribute, it is set at the group level. All the pseudobonds in that group (for example, hydrogen bonds) would get the same linewidth and it is not possible to make different ones in the same group have different widths. If you are looking at the Selection Inspector or some other attributes inspector, it will show you which attributes are for individual pseudobonds and which are for groups. The balloon help will give the attribute name and allowed values. >>> <http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/modelattrib.html> >>> >>> I will try to look at your other issues and get back to you, >>> Elaine >>> ---------- >>> Elaine C. Meng, Ph.D. >>> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab >>> Department of Pharmaceutical Chemistry >>> University of California, San Francisco >>> >>> On May 12, 2011, at 8:54 AM, Alan Cheung wrote: >>> >>>> Hi there - i'm scripting a complex movie and am having problems with >>>> pseudobonds during morphing. Script is pasted at the end. >>>> >>>> Part of the movie contains a morph between two structures, both of >>>> which are missing the same amino acid segment. Loading the two >>>> structures show the pseudobond for the missing residues and the >>>> resulting morph also contains the same pseudobond. >>>> >>>> I've been changing the thickness of the pseudobond with : >>>> >>>> setattr g lineWidth 8 >>>> >>>> and while the two static structures and the morph in the chimera >>>> window have a thicker pseudobond, the resulting movie (encoded to >>>> .mov) does not. Am i doing something wrong? >>>> >>>> Alan >>>> >>>> p.s. incidentally, when morphing by script, if one includes "nogui >>>> true" with the "morph movie" command, pseudobonds aren't kept in the >>>> morph at all. A bug? >>>> p.p.s. can someone explain to me the difference between "setattr g" >>>> and "setattr p"? I've read the manual but i don't understand why only >>>> the former seems to work for me. >>>> >>>> ## movie script >>>> >>>> open model1.pdb >>>> open model2.pdb >>>> morph start #0 frames 50 name morph1 method linear >>>> morph interpolate #1 name morph1 >>>> morph movie name morph1 >>>> coordset #2 1,1 >>>> setattr g lineWidth 8 >>>> ~modeldisplay # >>>> >>>> movie record supersample 3 directory ~/TEMP/ >>>> modeldisplay #2 >>>> coordset #2 1,51 ; wait 51 >>>> movie stop >>>> movie encode output morph1.mov >>> >>> >>> _______________________________________________ >>> Chimera-users mailing list >>> Chimera-users(a)cgl.ucsf.edu >>> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >> >> > > -- > Alan Cheung > Gene Center > Ludwig-Maximilians-University > Feodor-Lynen-Str. 25 > 81377 Munich > Germany > Phone: +49-89-2180-76845 > Fax: +49-89-2180-76999 > E-mail: cheung(a)lmb.uni-muenchen.de

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