AMBER Archive (2003)

Subject: Re: off-diagonal VDW term

From: David A. Case (case_at_scripps.edu)
Date: Tue May 20 2003 - 09:43:33 CDT

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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