[gmx-users] Potential Energy

Mark Abraham mark.abraham at anu.edu.au
Wed Jan 27 02:50:02 CET 2010

----- Original Message -----
From: Yanmei Song <ysong30 at asu.edu>
Date: Wednesday, January 27, 2010 10:58
Subject: Re: [gmx-users] Potential Energy
To: jalemkul at vt.edu, Discussion list for GROMACS users <gmx-users at gromacs.org>

> Dear Justin:
> I finally figure out that the problem comes from the Coulomb 1-4 interactions defined by [pairs] part. When I remove this parts, the energy minimization ends with a big negative number. Thanks for your help.

That's not a solution, that's a random number generator. Whether or not you need such pairs is force-field dependent. Ad hoc changes are ridiculous. Messing with force fields is an expert topic, and parameterizing a new molecule is difficult and risky.


More information about the gromacs.org_gmx-users mailing list