Dear Justin Thank you for your Previous reply. As yo mailed me The Defaut Value for vandewalls and Electrostatics in GROMOS96 53A6 is PME option s_type = grid nstlist = 5 rlist = 0.9 rcoulomb = 0.9 rvdw = 1.4 But in you Umbrella sampling you are using GROMOS96 53A6 FF there you quoted different Parameters in your em.mdp file
nstlist = 1 ; Frequency to update the neighbor list and long range forces ns_type = grid ; Method to determine neighbor list (simple, grid) rlist = 1.4 ; Cut-off for making neighbor list (short range forces) coulombtype = PME ; Treatment of long range electrostatic interactions rcoulomb = 1.4 ; Short-range electrostatic cut-off rvdw = 1.4 ; Short-range Van der Waals cut-off pbc = xyz can i Take 1.4 instead of 0.9 value oterwise is there is Any spcification according to system and BOx size Thanks Inadvance -- 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
