> 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
