September 2007 - Chimera-users - RBVI Mailing Lists

Chimera electrostatic potential
by Kate Hardie 07 Sep '07

07 Sep '07

Hi, I've been unable to figure out how to colour the electrostatic surface of a protein red/white/blue. I'm assuming that you have to some how assign electrostatic potential before colouring but how is this done? I'm using a Mac and I've tried to use apbs with pymol but it will not recognise my pqr file generated on the pdb2pqr server or generate it itself. Thanks, Kate

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Re: [Chimera-users] problem while readin .phi file
by Thomas Goddard 06 Sep '07

06 Sep '07

Hi Ula, I do not use DelPhi so I don't know what the "maximum number of radius records" means. But I don't think Amber can produce a DelPhi format electrostatics file, and your *.phi file probably does not open in Chimera because it is not the expected DelPhi format. An alternative to DelPhi for computing electrostatics is APBS. It is free and not too hard to use and Chimera will display its output. Tom Urszula Uciechowska wrote: > Hi Tom, > > I was trying to use DelPhi program but i am getting the error: > > maximum # of radius records exceeded > increase nrmax > FORTRAN STOP Do you know maybe how to get rid of it? > so i used amber to get phi file. > > Ula

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benchmark scores
by Waterman, DG (David) 06 Sep '07

06 Sep '07

Hi, My info: Graphics - NVIDIA Quadro NVS 285 Processors - 2 Intel Pentium 4 Clock (MHz) - 3400 OS Type - Windows Surface - 261 Mesh - 116 Contour - 144 Solid - 110 Recolor - 95 Notes - Test Date - 04 sept 2007 Chimera Version - 2422 Machine - Dell Precision WorkStation 380 Graphics Memory (Mb) - 64 Main Memory (Mb) - 1024 OS Version - XP Professional, 5.1.2600 Service Pack 2 Build 2600 Driver Version - 7.1.8.4 Host name Dr. Dave's computer The machine isn't that bad, I guess it is let down by a poor graphics card. Cheers, D David Waterman Post-Doctoral Research Associate Macromolecular Crystallography +44(0)1235 778722 Diamond Light Source Ltd. Diamond House Harwell Science and Innovation Campus Didcot Oxfordshire OX11 0DE United Kingdom <DIV><FONT size="1" color="gray">This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom </FONT></DIV>

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soliciting chain-trace opinions
by Eric Pettersen 05 Sep '07

05 Sep '07

Hi all, Right now, if you do the "chain trace" action (or type "chain @ca") Chimera shows carbon alphas and any inter-residue connectivity of those residues, including disulfide linkages. I'd like to know if users generally like this behavior or would instead prefer a "strict" backbone-only trace, so I can determine whether to change the behavior, offer both alternatives, or leave things alone. This is only really relevant to the "trace" depiction since although the "full" and "minimal" backbone depictions also show disulfides, that can be turned off by turning off auto-chaining via the Model Panel, Selection Inspector, or "setattr" command*. So what do people think? --Eric Eric Pettersen UCSF Computer Graphics Lab pett(a)cgl.ucsf.edu http://www.cgl.ucsf.edu * in the setattr command you would be setting "autochain" to false.

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selection of some chain but not some particular residue
by Dhiraj Srivastava 05 Sep '07

05 Sep '07

Hi All I am new to Chimera and i have hard time finding commands like how to select some chain and exclude 1 or 2 residue in that chain? also i have a protein with 2 chain. how can i make different model for different chain or different portion of same chain so i can perform some action like clipping on these model independentaly? can any one please help me for these problems? Thank you -- Dhiraj K. Srivastava Department of Chemistry University of Missouri-Columbia MO, 65211 Ph. no. 001-573-639-0153

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(no subject)
by Wang, Xuelin 05 Sep '07

05 Sep '07

Dear Chimera's users: I have a problem to make an Amber MD movie using Chimera. I am sure I used the right Amber top file and mdcrd file, since I can use VMD to display them. In my trajectory file, I already striped water and counter-ions. Only box information was left with trajectory. However, when I display trajectory, all trajectories were out of shape. I saw the similar thing when I used VMD to display the trajectory without including PBC option. I doubt that there is something wrong with box information. But I don't know how to fix it. Any ideas? Thanks Xuelin

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problem while readin .phi file
by Urszula Uciechowska 05 Sep '07

05 Sep '07

Dear chimera users, I am trying to open my .phi file in chimera, but i am getting this message on the reply log: pbsa.phi: Record size at end of record 538976288 != size at head of record 20 it is becouse my file is too big? Thanks in advance! Ula -- MSc.PhD Student Medicinal Chemistry Group University of Halle-Wittenberg

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