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

Mark Abraham mark.j.abraham at gmail.com
Thu May 29 07:51:13 CEST 2014


I do not think there is any ability in GROMACS to mix LJ and Buckingham.
Each particle can have only one set of non-bonded parameters, so there is
no sensible way to express the interaction between the sets of atoms
natively using each type of interaction.

On May 29, 2014 2:28 AM, "Chetan Mahajan" <chetanvm10 at gmail.com> wrote:

> 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!
> regards
> Chetan
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