[gmx-users] amber99sb in GROMACS vs amber99sb in AMBER
olivercgrant at gmail.com
Tue Nov 22 10:58:16 CET 2011
Acpype does the conversion for you and the results from their own testing
For reproducing experimental data I would look in the original force-field
On Mon, Nov 21, 2011 at 8:21 PM, Michael Shirts <mrshirts at gmail.com> wrote:
> > Is anyone aware of any benchmark analysis about the implementation of the
> > amber99sb force field (or any of its variants: 99sb-ildn, 99sb-nmr) in
> > GROMACS and AMBER. I am interested to know in what extend the energies
> > correlate and if the results agree with experimental data.
> Whether the results compare agree with experimental data is irrelevant
> to the correctness of the implementation -- that has to do with the
> validity of AMBER99sb to begin with. The only question is, do GROMACS
> and AMBER give the same energies for the same configurations?
> I actually do not know the answer, and would be interested to hear if
> it's been tested. http://ffamber.cnsm.csulb.edu/ does not appear to
> have the very comprehensive tests that appear for earlier models at
> the current time. I SUSPECT there should not be a problem, since
> AMBER99sb just changed a couple of torsions, so errors are unlikely
> (though in theory possible).
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