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.
Received on Sun Feb 02 2003 - 23:22:31 PST
