Subject: software molecular dymanics

From: Pedro A Reche Gallardo <[email-masked]>
Date: Wed, 03 Apr 2002 14:36:15 -0500

Dear All, I am interested in doing a molecular dynamics simulation on a
ligand and the surrounding binding site in a protein keeping the rest
fixed.  Moreover, since I am planning to do this for a collection of
ligands and proteins I would like to do it in an automated way based on
running scripts.  Unfortunately, I do not have much experience doing
molecular dynamics, and  therefore I will appreciate a lot if someone
would let me know what  the best software to use, and how to fix a set
of atoms.
Regards,

Pedro Reche
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PEDRO A. RECHE , pHD            TL: 617 632 3824
Dana-Farber Cancer Institute,   FX: 617 632 4569
Harvard Medical School,         EM: [email-masked]
44 Binney Street, D1510A,       EM: [email-masked]
Boston, MA 02115                URL:
http://www.reche.org
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