Subject: [PyMOL] parallel em code (fwd)

From: Eugen Leitl <[email-masked]>
Date: Wed, 29 Jan 2003 21:13:27 +0100 (CET)

---------- Forwarded message ----------
Date: Wed, 29 Jan 2003 14:37:28 -0500 (EST)
From: Nat Echols <[email-masked]>
To: PyMOL list <[email-masked]>
Subject: [PyMOL] parallel em code

Hi--

This sounds a bit offtopic, but it's related to a project that would
probably be built off of PyMOL.  Does anyone have any experience with
protein dynamics software that runs on clusters and performs energy
minimization?  I've seen all sorts of pure MD packages that run on
clusters (GROMACS, NAMD, etc.) but all I want to do is adiabatic mapping.
None of these programs seem to be designed for this.  I've been using CNS
for everything and as far as I know this does not come in an MPI-based
flavor.  I've seen reference to an MPI version of CHARMm, but I'm not sure
how to get ahold of it (we have a Harvard CHARMm license, at least).

thanks,
Nat

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Nathaniel Echols                                                  Programmer
[email-masked]                                        Gerstein Lab
203-589-6765                                                 Yale University
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