[gmx-users] ffamber03 RB dihedrals and amb2gmx.pl problem!
Hello all I obtained a top file after running the "amb2gmx.pl" script,but I feel some errors in this top file. The functype of the [dihedral] is 3 in this top file,but the [pairs] part aslo presence in it. And the manual is point that "with the Ryckaert-Bellemans potential the 1-4 interactions must be excluded from the non-bonded list." So I think this top file is incorrect? Could you give me some opinion? Force field is amber03 in gmx4.5.1,ligand is disaccharide. Thanks ! -- gmx-users mailing listgmx-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
[gmx-users] ffamber03 RB dihedrals and amb2gmx.pl problem!
Hello all I obtained a top file after running the "amb2gmx.pl" script,but I feel some errors in this top file. The functype of the [dihedral] is 3 in this top file,but the [pairs] part aslo presence in it. And the manual is point that "with the Ryckaert-Bellemans potential the 1-4 interactions must be excluded from the non-bonded list." So I think this top file is incorrect? Force field is amber03 in gmx4.5.1,ligand is disaccharide. Thanks ! -- gmx-users mailing listgmx-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