[gmx-users] oplsaa in Gromacs 4.0

Mark Abraham Mark.Abraham at anu.edu.au
Thu Oct 30 03:05:13 CET 2008

friendli wrote:
> Dear all,
> Are the topology components of OPLSAA force field explicitly displayed 
> in Gromacs 4.0?
> I mean the bond, angle, dihedral types(or parameters) following the 
> composed atoms. They are not showed in .top file when oplsaa FF is used, 
> not like other force field, e.g. Gromos96.

The different force fields are constructed differently. If you look in 
the .itp files #included in your .top file, you will see the functional 
forms that are "looked up" by the atom types and numbers that are in the 
.top file.


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