[gmx-users] how to define charge group?
msanku65 at yahoo.com
Wed Apr 27 00:29:36 CEST 2011
I am trying to write a topology in gromacs format for a recently developed
molecule in OPLS format. From the parameterization-paper, I know the partial
charges on each of the atom in that molecule from the corresponding paper . But,
I am not sure how to split the molecule topology into several charge-groups. I
mean, is there any thumb-rule on how to define opls charge groups for using in
gromacs. Only thing I know from mailing list is that one should not use large
charge-groups. But, I was wondering if someone can provide some input on how to
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