----- Original Message ----- From: Yanmei Song <[email protected]> Date: Wednesday, January 27, 2010 10:58 Subject: Re: [gmx-users] Potential Energy To: [email protected], Discussion list for GROMACS users <[email protected]>
> 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. Mark -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
