Dear Dr. Frenz --
Thank you for your interest in APBS! APBS can provide potentials for
electrostatic potentials in the same way as Delphi or UHBD. However, APBS
is not currently integrated with any particular pKa calculation package;
we're currently working with Jens Nielsen and J. Andrew McCammon to build a
toolkit that performs pKa calculations with hydrogen bond optimization.
This toolkit will be announced via the APBS mailing list when available.
Nathan A. Baker, Assistant Professor
Washington University in St. Louis
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
700 S. Euclid Ave., Campus Box 8036, St. Louis, MO 63110
Phone: (314) 362-2040, Fax: (314) 362-0234
> -----Original Message-----
> From: FRENZ CHRISTOPHER [mailto:CHRISTOPHER_FRENZ@...]
> Sent: Monday, February 02, 2004 11:14 AM
> To: baker@...
> Subject: APBS
> Dr. Baker,
> I read on the APBS website that APBS could be used to perform
> pKa calculations, yet I was unable to find an example of how
> to go about setting up such a calculation within APBS. I was
> wondering if you could advise me on the proper way of going
> about such a calculation.
> Thank you for your time,
> Chris Frenz