Re: [gmx-users] the force field of GROMOS96

[Erik Lindahl]

Because Gromos96 does not use strict combination rules for all interactions. It is much safer (and easier) for us to just copy their entire matrix of interactions instead of trying to detect when they deviate from combination rules. Explicitly given interactions always override rule-derived ones. Cheers, Erik On Mar 7, 2006, at 9:36 AM, jiqing wrote: Hi: every one!    In the GROMOS96 source file there is a file  named as ffG53a6nb.itp that relate to nonbond interaction parameters . one found 3 items: 1.[ atomtypes ] 2.[ nonbond_params ] 3.[ pairtypes ] The unit 'CH2' both parameterized in 1. and 2.   Since the GMX have already used combination rule whether an arithmetical or geometrical averaged, why there is the parameters in above 2 items ?   And more important is the values of these parameter is different ! Which one is the real parameter for simulation?   Thank in advance _______________________________________________ gmx-users mailing list    gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users 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

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