AMBER: intramolecular energies

From: Guanglei Cui <>
Date: Mon, 27 Sep 2004 17:17:11 -0400

Dear all,

I'm looking at calculating intramolecular energies for a periodic system
(organic fluid) with PME. Is there a convenient way of doing this with
the current sander code? If I need to change sander code to make this
happen, would it be a reasonable idea to play with the nonbond-list to
include all atoms in the same molecule? I'm totally unfamiliar with PME
code and nonbond list generation/management. I'd greatly appreciate it
if anyone can give me a few pointers where I should start looking.



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Received on Mon Sep 27 2004 - 22:53:00 PDT
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