I did not develop the force field of my molecule by myself. In stead I use the literature force field parameters. I guess not all the force field need the [pairs]. As long as I can get reasonable experimental observables, I can use such force field, right?
On Tue, Jan 26, 2010 at 6:50 PM, Mark Abraham <[email protected]>wrote: > > > ----- 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 > -- Yanmei Song Ph.D. Candidate Department of Chemical Engineering Arizona State University
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