RE: [PyMOL] Further functionality

[<pm...@ua...>]

Quoting "Warren L. DeLano" <wa...@de...>:

> > 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