- Chimera-users - RBVI Mailing Lists

APBS
by Anjana Ramnath 05 Jan '12

05 Jan '12

Hello all, My question is simple: im trying to install the APBS plugin but have so far been unsuccessful. I am also trying to show the interactions between aromatic residues on a PDB molecule. how do i do this? im also having trouble with showing the distance between 2 residues. im using Fedora 12 and also WindowsXP. please do let me know. thank you very much! sincerely, Anjana.

2 1

movie quality
by Ernesto Arias 04 Jan '12

04 Jan '12

Hi everyone, I've made some movies using the current Chimera alpha version (alpha version 1.6 build 35109, 2011-12-24) in an ubuntu 10.04 laptop. I've noticed that the quality of the movies is worse that in the version 1.5.3, and I have generated the movies using the same chimera session and the same script. I've seen this for at least avi and mp4 formats. The movie options I'm using in the script are: *movie record supersample 3 movie encode output movie.avi bitrate 5000 framerate 25 mformat avi* Does anybody know why the quality is worse in the newer Chimera version? Thanks in advance, Ernesto.

2 2

Grid on image
by Sukanya Punthambaker 04 Jan '12

04 Jan '12

Hello, I have a quick question about Chimera. When I save an image from Chimera it displays a grid on top of the image. How do I get rid of the grid? Thank you, -Sukanya Punthambaker.

2 1

Re: [Chimera-users] SURF for large proteins
by Tom Goddard 03 Jan '12

03 Jan '12

Hi Vijay, Chimera molecular surface calculation (using MSMS) fails for most molecules larger than 5,000 atoms. The main trick that can help is to split large multi-chain models into a separate model for each chain using the split command (e.g. "split #0"). Then use a separate molecular surface on each chain. The attached photo shows the result of that for chaperone 1aon with 21 chains with one subunit colored yellow so you can see its shape. If you use Coulombic Electrostatic Coloring (menu Tools / Surface & Binding Analysis) doing it on the split model gives a slightly different result than with an unsplit model. The potential on each surface is just the potential for one chain. Doing the calculation without split would use the potential for the entire model. The split version can be more useful if you are interested in complementary charges on interfaces between chains. Sometimes you can get a molecular surface computation that fails on one computer to work on another computer. Mac Chimera produces surfaces for larger models, and Windows Chimera has the most failures, and the failure rate for 64-bit Windows Chimera is much higher than 32-bit Windows Chimera which is higher than Mac (all versions). Not sure where Linux fits in. Another approach is to use a different kind of surface, one generated from a density map made by placing Gaussians at each atom. The molmap command creates this surface (e.g. "molmap #0 5" for a 5 Angstrom resolution surface). You'll probably want to use a high resolution (< 5A) since the electrostatics can vary on short distances. You might want to use the molmap "gridSpacing" option to get a finer mesh for the surface (e.g. "molmap #0 5 gridSpacing 1" for a 1 Angstrom grid). Currently only molecular surfaces can be colored by Chimera's Coulomb potential coloring code, so that won't work on these molmap surfaces. You would need an externally computed potential (e.g. from APBS or DelPhi) and then use the Chimera Electrostatic Surface Coloring tool (menu Tools / Surface & Binding Analysis) which uses those externally computed potential grids. Those external potential calculations can take a long time and a huge amount of memory for large models. I submitted a Chimera enhancement request to allow the Chimera built-in Coulomb coloring to work on any surface, but Eric who wrote that code has many other things to work on, so it probably won't happen soon. Tom -------- Original Message -------- Subject: SURF for large proteins From: Vijay Reddy To: Tom Goddard Date: 1/3/12 7:32 AM > Hi Tom, > > Happy New Year! Wish you the best for you and yours in the New Year! > > I was wondering if are there tricks to calculate and display MSMS > surface for large proteins, even with the coarse representations. I am > trying to display electrostatic potential. > > Many thanks, > Vijay > >

2 1

Hbond analysis in trajectories
by George Tzotzos 20 Dec '11

20 Dec '11

I'm trying to analyse Hbond formation during a 2ns AMBER trajectory involving receptor ligand complex. The trajectory loads as expected. I've selected the ligand and I checked the boxes "Only find H-bonds with at lease one end selected" and "Write information to file" . The output hbond.info contains information of a single frame. My question is whether there's a way by means of which information of ALL frames can be printed out. Many thanks and best regards George

3 2

minimization error
by divya neelagiri 20 Dec '11

20 Dec '11

Hello, I got this error when I was trying to minimize a structure. please tell me what went wrong. Executing testchim.py...Opening test1_chimera.mol2...1 model opened Traceback (most recent call last): File "/data/pgm/chimera/chimera_1.2422/share/__main__.py", line 59, in ? value = chimeraInit.init(sys.argv) File "CHIMERA/share/chimeraInit.py", line 298, in init chimera.openModels.open(a, prefixableType=1) File "CHIMERA/share/chimera/__init__.py", line 1253, in open File "CHIMERA/share/chimera/__init__.py", line 746, in _openPython File "testchim.py", line 10, in ? rc("minimize nsteps 70000 stepsize 0.001 interval 100 freeze none nogui true") File "CHIMERA/share/chimera/__init__.py", line 1912, in runCommand File "CHIMERA/share/Midas/midas_text.py", line 60, in makeCommand File "CHIMERA/share/MMMD/ChimeraExtension.py", line 29, in cmdMMMD File "CHIMERA/share/Midas/midas_text.py", line 281, in doExtensionFunc File "CHIMERA/share/Midas/midas_text.py", line 1885, in _getRealKw MidasError: Keyword 'nsteps' doesn't match any known keywords Error while processing testchim.py: MidasError: Keyword 'nsteps' doesn't match any known keywords (see reply log for Python traceback info) This is my program. I tried to execute it from command line using chimera --nogui testchim.py import os import chimera from chimera import runCommand as rc from chimera import replyobj os.chdir("/data2/di/database_build/outputs/outputs_mol2_sdf") fn = "test1_chimera.mol2" rc("open " + fn) rc("minimize nsteps 70000 stepsize 0.001 interval 100 freeze none nogui true") rc("write format mol2 0 min/" + fn) rc("close all") rc("stop now")

3 4

Rotating a model by exactly 90 degrees
by Konrad Hinsen 20 Dec '11

20 Dec '11

Hi everyone, I need to rotate a model by exactly 90 degrees around the Y axis. Mouse precision is not enough. I spent some time searching the command list for something appropriate, but without success. Is there really no way to do this? Thanks in advance, Konrad. -- --------------------------------------------------------------------- Konrad Hinsen Centre de Biophysique Moléculaire, CNRS Orléans Synchrotron Soleil - Division Expériences Saint Aubin - BP 48 91192 Gif sur Yvette Cedex, France Tel. +33-1 69 35 97 15 E-Mail: research AT khinsen DOT fastmail DOT net http://dirac.cnrs-orleans.fr/~hinsen/ ---------------------------------------------------------------------

3 3

Surface not including all molecules?
by Gustaf Olsson 20 Dec '11

20 Dec '11

Hello I'm trying to create a "cavity" model for visualization, I've done it before (a long time ago) and it worked great. But this time I'm having some problems. When trying with all molecules, I got some error regarding the calculation, so I split the model up into pieces and now it almost works. The problem I'm having is when I try creating a surface of one of the molecular species, I only get three "blobs" and not one big surface for all molecules. Any suggestions are most welcome. Don't know if it works, but I'll attach the PDB file for the molecules not being displayed as a surface properly.

4 8

Chimera 1.53 64bit and 12-16-2011 alpha both segmentation fault
by Starr Hazard 16 Dec '11

16 Dec '11

Folks, I have a chimera 1.41 running on an oldercluster head node with RHEL 4 something so its been a while since I did this procedure.... I have a newer cluster based on RHEL 6.1. When I try to launch either 1.5.3 or the alpha daily build I see the initial chimera banner but then only a text message reporting segmentation fault. Should these chimera's crash due to the fact that they are RHEL 5 compatible or is it something in my X11 setup? Will there be a log file anywhere that would provide clues? Where would that file be located? Thanks Starr

2 1

Posing Small Molecules
by Yoshus Kumka 15 Dec '11

15 Dec '11

Hello, I was wondering if there is a way to place in a molecule into a DNA and then minimize that structure either with chimera or in combination with other programs using chimera. For example, on page "1928" of the paper I attached they discuss posing a small molecule in between bases of the DNA. Here's the paragraph and the underlined sentences are of interest to me. If you are wondering why I don't use DeepView for this, my answer is that it is very unstable and crashes more often then producing useful results. Thanks for your help in advance. In a second stage, the crystallographic receptors were replaced by canonical B-DNA with similar sequences, generated with X3DNA.49 Since structural changes in the macromolecule are not allowed during docking, one canoni- cal oligomer was previously modified to include an “inter- calation gap”. In this way, Swiss PDB Viewer was used to pose an ellipticine molecule between two base pairs of canonical DNA, parallel to the base rings. After that, the complex was minimized by the steepest descent method, using the GROMACS package with the GROMOS 53A6 force field. The result was a modified B-DNA in which the base pairs flanking ellipticine were separated by 6.50 Å. Ellipticine was removed from the complex, and the modified B-DNA (see Figure 6B/F) was used as a target for docking with ellipticine. The sequences of the X3DNA generated oligomers are d(CGCAATTGCG)2 (without gap) and d(CG- GCATGCCG)2 (with gap, indicated in bold) .

2 1

problem with match function (superposition)
by Ken Shimo 14 Dec '11

14 Dec '11

Hello, I'm working with evolutionary algorithms applied to protein-protein docking. I'd like to calculate de RMSD between the native complex and the complex achieved with my docking model. For that I was trying to make the superposition of the complexes using the match function through the Chimera command line. I called the function as: match #0 #1 and got the following message: Atoms in each selection must be in the same model I'd like to know what am I doing wrong, or if there is anyway other way to obtain the RMSD and the superposed complexes. I'm using the complex code PDB 1CHO. Thanks for any help, -- Helder Ken Shimo BSc in Biomedical Informatics (University of São Paulo - Brazil) MSc candidate in Bioinformatics (University of São Paulo - Brazil) -- "When I get sad, I stop being sad and be awesome instead." (Neil Patrick Harris as Barney Stinson)

2 1

Error in using Chimera
by Poornima Josyula 13 Dec '11

13 Dec '11

Hi, I installed Chimera 1.5.3 in my system today. I have a Windows 7 64-bit machine with a processor that is, Intel i7-2600, CPU@ 3.40 GHz. After I open the image, I get the following error. I copied this from the debug window of Chimera. * initializing general preferences loading Tix initializing graphics create application loading Pmw creating main window creating menus creating toolbar creating viewer initializing OpenGL initializing preferences initializing dialogs initializing COM initializing extensions Return code: -1073741819 Press return or enter to to exit* I would be glad if anyone can help me fix this issue. Thank you. -- With best regards, Poornima Josyula Ph.D. Scholar Fluid Mechanics Laboratory Dept. of Applied Mechanics IIT, Madras India E-mail: poornima.josyula(a)gmail.com

2 1

Regarding estimation of volume in 2D
by Poornima Josyula 13 Dec '11

13 Dec '11

Respected Sir/Madam, My name is Poornima and I am a Ph.D. student from India. My area of research is Biofluid Mechanics. I am modeling bubble transport in bifurcating microchannels. I am performing 2D simulations for the above problem using a commercial Computational Fluid Dynamics (CFD) software called ANSYS Fluent. ImageJ is currently used for the purpose of post processing. But, I haven't entirely been successful in estimating the volume accurately. Please find attached a snapshot of the simulation. In that snapshot, my region of interest (ROI) is the red colored area whose volume I have to find out. Is there a way Chimera can help me estimate this volume? Please let me know your suggestions. Thank you for your time and patience in reading my mail, despite your busy schedule. Kindly excuse me for any inconvenience caused. Look forward to receive a positive response at the earliest. Have a good day. -- With best regards, Poornima Josyula Ph.D. Scholar Fluid Mechanics Laboratory Dept. of Applied Mechanics IIT, Madras India E-mail: poornima.josyula(a)gmail.com

3 3

how to change the atom type in chimera
by Hina 13 Dec '11

13 Dec '11

Dear All, Can you kindly let me know how to change or edit atom typing in chimera and how to visualize the ligands in the form that double bond single bonds aromatic centers are clearly seen.

2 1

making movie with animation utility
by Bala subramanian 13 Dec '11

13 Dec '11

Friends, I am using chimera build 34374 (downloaded on 9/1/2011). I opened * tools-utilities-Animation* and added a number of scenes. I want to make a movie out of these scenes that were added into the Animation panel. When click *setting-save*. It says the category animation is saved, however i dnt find any animation saved on my system. In brief, i want to make a movie out of the scenes saved in Animation panel, Kindly write me how to do it. Cheers, Bala

2 1

Simple distance to .txt scripting question
by Andrew Hagen 09 Dec '11

09 Dec '11

Hi everyone, I'm trying to write a script that opens a set of .pdbs, measures the distances between certain atoms, and then writes the distance to a text file for later analysis. It's easy enough to do something like... >>> runCommand("distance #0:519.A@NZ #:1.Y@O4") ...which executes the command and appends the info to the reply log ("Distance between #0 LYS 519.A NZ and #5 X01 1.Y O4: 2.33"). What I'd like to do is have that actual measured distance (2.33) be stored in a variable that I could then write to a text file (I know how to do this bit). Thanks for any thoughts! --Andrew -- Andrew Hagen PhD candidate - Plant and Microbial Biology UC Berkeley - Keasling group

2 1

helix anomaly
by larif sofiene 09 Dec '11

09 Dec '11

Greeting sir I'm studying a protein mutation effect using M.Dynamics, and when got results a used chimera to view my protein. in this snapshot http://imageshack.us/photo/my-images/839/errya.jpg/ you can see the first arrow (helix distortion, which predicted as a mutation effect ) and a second arrow showing the discontinuity the helix,where its final turn is replaced by a coil. My question is this coil a secondary structure detection bug in chimera,because when using other tools (pymol, vmd ) they detect this final coil as a helix. thanks

2 1

problem
by Sidra Saleem 09 Dec '11

09 Dec '11

i have downloaded ucsf chimera many times but its not working and giving a window named chimera error the error is unable to contact UCSF computer graphics lab to check for new version(network disconnected) kindly help me urgently

2 1

Axis vs map rotation
by Nicolas Coudray 09 Dec '11

09 Dec '11

Hi, I'm using the "Feature >> Plane" options of the "Volume viewer tool" to show contour lines in planes of density maps. For the plane, there are 3 options: "X-axis", "Y-axis", and "Z-axis". The plane I'm interested in is none of those. I try to rotate the maps, but the X, Y and Z axis are also rotating... Do you know if there's a way to rotate the "axis" and the "map" independently, please? Thanks in advance, Nicolas *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*

2 4

Re: [Chimera-users] MD plots
by Elaine Meng 06 Dec '11

06 Dec '11

Hi Luis, This is a new feature added after the 1.5.3 release --- you would need to use a Chimera daily build to try this feature. Daily build download: <http://www.cgl.ucsf.edu/chimera/download.html#daily> List of new features since the 1.5 release series: <http://www.cgl.ucsf.edu/chimera/docs/relnotes/snapshot.html> Enjoy! 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 Dec 6, 2011, at 4:33 PM, lecan wrote: > Hi Elaine. > I was following this item that George asked about the plotting of distances in a MD and I got interest in plotting distances as well. But I can not find the plot button in Chimera 1.5.3. Could you please tell where is the plot button in this version? In the MD movie window at the analysis pull down only appear "Calculate occupancy", "Cluster" and "RMSD map". > > Thank you in advance, > > Luis L. > > > On Mon, 5 Dec 2011 13:18:09 -0800, Elaine Meng <meng(a)cgl.ucsf.edu> wrote: >> Hi George, >> The distance command is for showing the distance monitor (dashed line >> and angstrom label). For MD movie plotting, you need only select the >> two atoms and then click the Plot button on the dialog. In the image >> you sent, the dialog is showing an error message that suggests you do >> not have exactly two atoms selected (i.e. either fewer or more atoms >> than two seem to be selected). Try clearing the selection before you >> select the two atoms. Also make sure your selection is really getting >> only two atoms. >> >> For example, realize ":124@H" could select more than one atom. There >> might be residue 124 in both chain A and chain B, and/or in model 0 >> and model 1, etc. >> >> You can see how many atoms are selected, for example by clicking the >> green magnifying glass on the lower right corner of the Chimera window >> to open the Selection Inspector. >> 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 >> >> >> >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users >

1 0

Flip maps
by Mario Dejung 06 Dec '11

06 Dec '11

Hi everybody, since the newest version of chimera, it is not longer possible to flip a map via the Voxel Size. In older versions, I could just write 2 2 -2 and my map was flipped. Is there still a way to flip my map within Chimera, or do I have to flip it in a different program and load this new map into chimera. Thanks Mario

2 1

mmView - a tool for mmCIF exploration
by Daniel Svozil 06 Dec '11

06 Dec '11

Dear colleagues, We would like to announce the availability of mmView - the web-based application which allows to comfortably explore the structural data of biomacromolecules stored in the mmCIF (macromolecular Crystallographic Information File) format. The mmView software system is primarily intended for educational purposes but it can also serve as an auxiliary tool for working with biomolecular structures. The mmView application is offered in two flavors: as a publicly available web server http://ich.vscht.cz/projects/mmview/, and as an open-source stand-alone application (available from http://sourceforge.net/projects/mmview) that can be installed on the user’s computer. Petr Cech and Daniel Svozil -- Daniel Svozil, PhD Head of Laboratory of Informatics and Chemistry Institute of Chemical Technology Czech Republic phone: +420 220 444 391 http://ich.vscht.cz/~svozil

1 0

Re: [Chimera-users] MD plots
by George Tzotzos 05 Dec '11

05 Dec '11

Apologies for repeating this. Here are the snapshots On Dec 5, 2011, at 9:58 PM, turk(a)lmb.uni-muenchen.de wrote: > have you tried: > >> distance model_number:residue_A@atom model_number:residue_B@atom > > > George Tzotzos <gtzotzos(a)me.com> wrote : > >> I'm trying to plot the distance between two atoms is a MD trajectory. >> >> I use the command line to select, for example :124@H :121@O >> >> The window in MD Plots fails to show my selection. >> >> Is there something I get wrong? Your help will be much appreciated >> >> Regards >> >> George >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > >

2 2

Re: [Chimera-users] MD plots
by George Tzotzos 05 Dec '11

05 Dec '11

Thanks for this. I tried, still the result is the same. I'm attaching two snapshots in case it helps with the diagnostics. All the best George On Dec 5, 2011, at 9:58 PM, turk(a)lmb.uni-muenchen.de wrote: > have you tried: > >> distance model_number:residue_A@atom model_number:residue_B@atom > > > George Tzotzos <gtzotzos(a)me.com> wrote : > >> I'm trying to plot the distance between two atoms is a MD trajectory. >> >> I use the command line to select, for example :124@H :121@O >> >> The window in MD Plots fails to show my selection. >> >> Is there something I get wrong? Your help will be much appreciated >> >> Regards >> >> George >> >> _______________________________________________ >> Chimera-users mailing list >> Chimera-users(a)cgl.ucsf.edu >> http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users > >

1 0

MD plots
by George Tzotzos 05 Dec '11

05 Dec '11

I'm trying to plot the distance between two atoms is a MD trajectory. I use the command line to select, for example :124@H :121@O The window in MD Plots fails to show my selection. Is there something I get wrong? Your help will be much appreciated Regards George

1 0