[gmx-users] Re: c6,c12 versus sigma,epsilon

Berk Hess gmx3 at hotmail.com
Fri Feb 22 10:24:46 CET 2002

>From: Rui Qiao <ruiqiao at ews.uiuc.edu>
>To: Berk Hess <gmx3 at hotmail.com>
>CC: gmx-users at gromacs.org
>Subject: Re: [gmx-users] Re: c6,c12 versus sigma,epsilon
>Date: Thu, 21 Feb 2002 11:40:28 -0600 (CST)
>Dear Hess:
>	I am kind of unclear of the combination rule. For example, if
>I have atom A and B in system, I know the interaction between A-A and B-B,
>then the combination rule will tell the interaction between A-B, is this
>right? If I also know the A-B interaction, and they are written in the
>".itp" file, then will the combination rule be used?

The combination rule is only used if the A-B interaction is not
present in the [ nonbond_params ] list in the topology.


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