Quoting "Warren L. DeLano" <war...@delanoscientific.com>: > > 1- calculation of surface potentials- will this be coming soon? > > Creation of a Possion-Boltzman solver is a bit of work, so this will not > happen very soon -- probably not until we accumulate enough sponsorship > to contract with someone to perform the task. But perhaps someone might > volunteer to write an open-source Python PB module in the meantime? > [sounds like a good summer project for a graduate student in > computational chemistry : )] > > In the meantime, I recommend using Grasp to calculate the potential, > saving the potential as a ".phi" file, and then loading the potential > into PyMOL for visualization. Delphi should work too in theory, but > we're currently working to resolve a few problems with the approach... >
Another possibility is to use the "potential" program in Don Bashford's MEAD package. It produces a .phi potential file that should work in Pymol with a small amount of tweaking (it works with Dino). Cheers, Paulo --- Paulo Martel Dept. of Chemistry and Biochemistry Universidade do Algarve Campus de Gambelas, 8000 Faro PORTUGAL
