Hello all, I noticed significant changes in my simulation results between running gromacs 4.5.1 with the included amber-gs-s force field and gromacs 4.0.7 with Eric Sorin's amber ports. I eventually figured out that the parameter files in the amberGS.ff directory are identical (up to whitespace and comments) to those of the amber99sb force field. For example:
$ diff amberGS.ff/ffbonded.itp amber99sb.ff/ffbonded.itp 366c366 < CK CB N* CT 4 180.00 4.18400 2 ; --- > CK CB N* CT 4 180.00 4.18400 2 ; Is it possible that the parameter files got mixed up? If I understand correctly, amber-gs-s should be amber-94 without backbone dihedral potentials and without 1-4 scaling. Thanks, Lutz -- 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
