[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 Notice: This e-mail message, together with any attachments, contains information of Merck Co., Inc. (One Merck Drive, Whitehouse

Re: [PyMOL] Charged Surface Calculation at different pHs?

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

Re: [PyMOL] Charged Surface Calculation at different pHs?

[mailto:stephen_sois...@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

Re: [PyMOL] Charged Surface Calculation at different pHs?

Carsten From: Soisson, Stephen M [mailto:stephen_sois...@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