AMBER Archive (2003)

Subject: How to calculate new force field?

From: k.watanabe (watanabe-katsuhiro_at_hitachi-ul.co.jp)
Date: Mon Feb 03 2003 - 01:22:31 CST


hi,

We need to calculate a MD of the protein with a small molecule.
So, We calculated point charges of small molecule using gaussian
and resp (in amber) .
To run MD, We also need bond, angle, torsion, improper torsion
and VDW parameters of a small molecule.

Does anyone know any information (e.g. web or paper)
for beginners that indicate how to calculate it?

K, Watanabe.
Hitachi ulsi systems co. ltd.