[gmx-users] help please @User-specified potential functions

Chetan Mahajan chetanvm10 at gmail.com
Thu May 29 02:25:56 CEST 2014

Dear All,

I just came across this fantastic capability of Gromacs, user-specified
potential functions, which can let me use LJ potential for some atom pairs
whereas Buckingham for some others. However, I have a doubt about topology
file construction, even after reading a document by Gareth and going
through earlier posts on this mail-list. I would be highly obliged if
anyone can help:

Specifically, since I have LJ and buckingham both, do need to repeat
statement mentioning nbfunc ( and combination-rule) in .top file? e.g.
nbfunc=1 followed by LJ parameters  C and A for the concerned pairs and
then nbfunc=2 (and whatever combination rule) , followed by buckingham
parameters C, A , B for concerned pairs in the .top file?

Thanks a lot!


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