Hi there, Acpype does the conversion for you and the results from their own testing are here: http://code.google.com/p/acpype/wiki/TestingAcpypeAmb2gmx
For reproducing experimental data I would look in the original force-field publications. Oliver On Mon, Nov 21, 2011 at 8:21 PM, Michael Shirts <mrshi...@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). > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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