Dear Colleagues,
This is a third and final call for applications for the third annual
CCP4 school: From data collection to structure refinement and beyond
which will be held at Advanced Photon Source, USA.
Application deadline has been extended from Friday, April 9 to Tuesday,
April 12.
Hi-
Does anyone know if it is possible to calculate the charged surface
using apbs at different pHs? I am assuming the default pH is 7.
Thanks in advance-
Steve
Notice: This e-mail message, together with any attachments, contains
information of Merck Co., Inc. (One Merck Drive, Whitehouse
I know little of the apbs-pymol integration, but in general, you can
use the PROPKA support built into PDB2PQR to assign protonation at
different pHs and then feed your pqr to apbs.
See http://www.poissonboltzmann.org/pdb2pqr/user-guide/using-pdb2pqr
for the --with-ph option.
There's also a
Steve,
you need to use PDB2PQR to generate your pqr file, with choice of pH and
then run APBS on that file. I pulled reasonable defaults for APBS from
the APBS plugin tool. PDB2PQR is accessible through the APBS website.
HTH
Carsten
From: Soisson, Stephen M
Thanks Carsten and David Hall - I'll get started there.
Thanks again!
Steve
From: Schubert, Carsten [PRDUS] [mailto:cschu...@its.jnj.com]
Sent: Wednesday, April 07, 2010 2:22 PM
To: Soisson, Stephen M; pymol-users@lists.sourceforge.net
Subject: RE: [PyMOL]
