-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 | Message: 4 From: "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, Downside: You need an SGI to do that (not everyone has). And GRASP is not free in any way. Is there a possibility to utilize APBS (which is GPLed at least) (see http://agave.wustl.edu/apbs/)?? It should run under Linux and other unix-flavours. I haven't used it really, but I think it should do the thing (don't know about the speed etc.). The question is, wether one could convert the output to something, Pymol can read... | 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... - -- Bye, Marc Saric http://www.marcsaric.de -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.0.7 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org iD8DBQE/C8RuvKxJUF29wRIRAmM1AJ9r2tZEHISCg72pqqhE2cnwXgahRACgyrQc lAXSEBi9KR0IXZ5p0BVTzng= =IeYc -----END PGP SIGNATURE-----
