AMBER Archive (2009)
Subject: Re: [AMBER] non bonded parameteters index
From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Thu Feb 12 2009 - 18:15:33 CST
look at the format of the parmtop file in the manual.
It should be described there.
Swarup Gupta wrote:
> Can anubody provide a mathematical expression to relate the array of atom type intex, and the ACOEF or BCOEF in parmtop file of amber for a particular system. This is to calculate the van ver waals interaction between a particular pars of atoms through my own fortran code. I have tried to find it in the amber code but I have lost.
> Thanks in advance.
> AMBER mailing list
Dr. Adrian E. Roitberg
Quantum Theory Project
Department of Chemistry
Senior Editor. Journal of Physical Chemistry
American Chemical Society
University of Florida PHONE 352 392-6972
P.O. Box 118435 FAX 352 392-8722
Gainesville, FL 32611-8435 Email adrian_at_qtp.ufl.edu
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