[gmx-users] Nonbonded parameters
s.neumann08 at gmail.com
Wed Jun 12 11:30:55 CEST 2013
Dear Gmx Users,
Please, correct me if I am wrong. In ffnonbonded.itp
[ atomtypes ] - these are nonbonded parameters between atoms of the same
[ nonbond_params ] these are nonbonded parameters between atoms of
[ pairtypes ] - 1-4 interactions
If that is correct why amber force filed has only [atomtypes] column? How
nonbonded parameters are calculated between atoms of a different type?
The same with charmm - only [atomtypes ] and [pairtypes ] are provided.
Would you please explain?
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