Subject: Free software for potential energy calculation

From: Francois Sampieri <[email-masked]>
Date: Mon, 7 Jan 2002 13:22:54 +0200

Dear all,

I have to sort a huge number (more than 3000 pdb files) of conformations of
the same protein, according to their potential energies (bonded +
non-bonded).
The first step could be to automatically launch a software capable of
achieving energy calculation from each pdb file, then to extract the energy
values from the ca. 3000 created files, and sort them into a single file,
the all processes being driven by a Perl script running on O2 SGI under
Irix 6.5.
I got references for some such free softwares, but I found them as source
files only and this is a problem for us since we don't have (and don't have
skills for coping with) Fortran or C compilers.

After unsuccessfully searching on the Web, I'm asking to the CCL community
if anyone could point me to such executable programs.
All responses will be summarized.

Many thanks in advance.

Happy new year to you all!

Francois

____________________________________________
UMR 6560 CNRS-Universite de la  Mediterranee
Laboratoire de Biochimie - IFR Jean Roche
Faculte de Medecine Nord
Bd Pierre Dramard
13916 Marseille Cedex 20
E-mail: [email-masked]
Fax: (33) 4 91 65 75 95
Tel: (33) 4 91 69 88 44