[gmx-users] acetonitrile

[Anthony Cruz]

How I Check compatibility with the force field I am using?
Checking the atom types?

On Monday 07 March 2005 07:01, David van der Spoel wrote:
> On Mon, 2005-03-07 at 06:43 -0400, Anthony Cruz wrote:
> > Hi gmx-users:
> >
> > I try to simulate a protein in non aqueous solvents.  I see various
> > contributions of organic molecules in the gromacs topology section. I
> > start to using the acetonitrile model but few days ago I found someting
> > in the mailing list about this acetonitrile and I am not clear if the
> > model is good or need to be corrected in some way.  I will appreciate
> > your help.
>
> Start with a box of pure acetonitrile and simulate it. Check the
> properties such as DHvap and density. Check compatibility with the force
> field you are using before you use it for protein simulation.
>
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