[gmx-users] Converting OPLS_AA to gromacs

Mark Abraham Mark.Abraham at anu.edu.au
Fri Aug 11 07:37:55 CEST 2006

이 선주 wrote:
> Dear Gromacs people
> Recently I am trying to parameterize small molecules.
> Unfortunately the gromacs force field does not contain atom types 
> necessary.
> So I am thinking about adopting atom types from OPLS_AA force field.
> It will be grateful if anyone can tell me guide lines for the converting.

Don't. Parameters are not interchangeable between force fields. They are
optimized to work with each other within a force field to reproduce real
physics in some way. There is no reason to suppose that some hybrid will
do likewise. Pick a force field that can do the whole job, or extend one
using an algorithm consistent with the way that force field was
developed (so read the papers).


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