Thanks Carsten and David Hall - I'll get started there.
 
Thanks again!
 
Steve


From: Schubert, Carsten [PRDUS] [mailto:CSCHUBER@its.jnj.com]
Sent: Wednesday, April 07, 2010 2:22 PM
To: Soisson, Stephen M; pymol-users@lists.sourceforge.net
Subject: RE: [PyMOL] Charged Surface Calculation at different pHs?

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 [mailto:stephen_soisson@merck.com]
Sent: Wednesday, April 07, 2010 12:49 PM
To: pymol-users@lists.sourceforge.net
Subject: [PyMOL] Charged Surface Calculation at different pHs?

 

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

 

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