Re: off-diagonal VDW term

From: David A. Case <case.scripps.edu>
Date: Tue, 20 May 2003 07:43:33 -0700

On Mon, May 19, 2003, Jiyoung Heo wrote:

> I want to optimize the off-diagonal interaction for two specific atom
> types.

You can edit the prmtop file and put in what ever off-diagonal Lennard-Jones
parameters you want. But there is no way inside the program to specify
an unusual combination rule.

...good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
Received on Tue May 20 2003 - 15:53:02 PDT
Custom Search