Hello,

Sorry for the inconvenience, this is something that the current PDB2PQR version cannot deal with. We will start a new tracker item for this issue, and hopefully address this issue before the next release.

Thanks,

Yong


On Wed, Aug 19, 2009 at 2:31 AM, kiranmayee bakshy <kiranmayee_bakshy@yahoo.com> wrote:
Hi,
I wanted to calculate the electrostatic potential of a protein at pH 9.5 where one of the Arg residue displays a neutral charge. The force fields (all) being used by PDB2PQR do not support this. Can anybody please help me with this. It gives the output with a default pH 7 even when the pH is set to 9.5

Thanks
Kiranmayee


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--
Yong Huang, D.Sc.

Center for Computational Biology
Washington University School of Medicine