[gmx-users] force field coding

CORINA BARBU cmb411 at psu.edu
Sun Oct 19 23:56:02 CEST 2003


I need to use a different force field (MM2/MM3) from those already implemented
in GROMACS. I wonder how difficult is to implement it. At the first sight it
seems to me that I need to provide an *.itp file (ff--bon.itp, ff--nb.itp,
ff--.atp) for my case, with parameters taken from literature. I would also have
to indicate what terms to consider in the expresion of the energy functional.
And this can be indicated in the column 'func' in the *.itp file containing the
definition of the molecule. If GROMACS already has the interaction-functions
that I need, then I just need to choose some of them. If not, I have to code
what doesn't exist.

I'm interested in the coding part...what would I need to code for a new force

Thanks very much! Corina 

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