AMBER: parameter

From: Gustavo Pierdominici Sottile <gsottile.unq.edu.ar>
Date: Wed, 11 Aug 2004 17:45:02 -0300

Hi,
 I am writing because I have a big doubt, perhaps trivial.
Imagine I have the same molecule in two conformations with all the same
values except for a bending.
Is it possible to adjust the bending parameter to reproduce the difference
in energy, if the non bonded energy difference is higher than the ab initio
energy difference?

Thanking in advance

Gustavo


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Received on Wed Aug 11 2004 - 22:53:00 PDT
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