[gmx-users] how to define charge group?

Sanku M 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 
define charge-groups.
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