Hello all,
Here is a simple script that automates the electrostatic potential
surface generation using Gromacs, MEAD, and Pymol for visualization.
It's exclusively based off of the post by Esben Peter Friis:
http://sourceforge.net/mailarchive/forum.php?forum_id=60max_rows=25style=flatviewmonth=200307viewday=9
It requires you to massage your pdb file a bit, but it gets the job
done. Please glance at the comments in the script to see what I mean.
Script:
http://expert.ics.purdue.edu/~geders/utilities/pymol_electrostatic_surface.sh
Screenshot:
http://expert.ics.purdue.edu/~geders/utilities/pymol_electrostatic_surface.png
~Todd
On Tue, 2003-12-16 at 16:04, Warren L. DeLano wrote:
Ruslan,
PyMOL can't yet calculate the electrostatic surface, but it
can
display the potential as output by Grasp, Delphi, MEAD, or Zap.
Cheers,
Warren
--
mailto:war...@delanoscientific.com
Warren L. DeLano, Ph.D.
Principal Scientist
DeLano Scientific LLC
Voice (650)-346-1154
Fax (650)-593-4020
-Original Message-
From: pymol-users-ad...@lists.sourceforge.net [mailto:pymol-users-
ad...@lists.sourceforge.net] On Behalf Of Sanishvili, Ruslan
Sent: Tuesday, December 16, 2003 8:29 AM
To: Warren L. DeLano; pymol-users@lists.sourceforge.net
Subject: [PyMOL] electrostatic surface
Hi all,
Inexplicably, I haven't been following the PyMol news lately. Does
it
now calculate and display the electrostatic fields/surfaces of
proteins
(a la GRASP, or similar)? If it does, starting from which version?
Thanks,
Nukri
Ruslan Sanishvili (Nukri), Ph.D.
GM/CA-CAT, Bld. 436, D007
Biosciences Division, ANL
9700 S. Cass Ave.
Argonne, IL 60439
Tel: (630)252-0665
Fax: (630)252-0667
rsanishv...@anl.gov
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