[gmx-users] LJ question
acb15885 at uprm.edu
Thu Aug 28 21:46:35 CEST 2008
Thank you for your rapidly responce David. If I use thr Gromos96 (ff43a1) it
will do it? How I check if the force field allows mixing?
On Thursday 28 August 2008 01:34:30 pm David van der Spoel wrote:
> Anthony Cruz wrote:
> > Dear Users:
> > I am planing to do some simulations of a protein in acetonitrile using
> > the model of P.J. Gee (Mol. Phys. (2006) 104, 477-483). The use of this
> > model will introduce new atom types and new LJ parameters for those
> > atoms. When I define those atoms in the acetonitrile topology I need to
> > define the mixing of LJ for all the atoms or gromacs will do it?
> Make sure that you have a force field that allows mixing. OPLS will do
> the trick.
> > Cheers,
> > Anthony
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