Dear Gromacs users, I am using gromacs 4.5.4 . Is there any known issue/problem in running hamiltonian replica exchange calculations or FEP with charm27.ff or amber forcefield in gromacs4.5.4 ? I tried running an hamiltonian replica exchange using charmm27.ff by interpolating A state and B state but it gives error that dihedral terms with multiple values can not be interpolated..One need to write all A and B states in topol.top manually. With opls.ff , it does not have any such problem. It works fine... Is it resolved in gromacs 4.6
This is the series error I am getting when using charmm forcefield or amber forcefield: WARNING 1197 [file topol_scale.top, line 2353]: No default Proper Dih. types for perturbed atoms, using normal values ERROR 323 [file topol_scale.top, line 2354]: Cannot automatically perturb a torsion with multiple terms to different form. Please specify perturbed parameters manually for this torsion in your topology! Any idea? Thanks Sanku -- 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
