Dear Gromacs Users, I am trying to run the following command on gromacs 4.6
mdrun -ntmpi 2 -ntomp 6 -s imd.tpr But I am getting the following error OpenMP threads have been requested with cut-off scheme Group, but these are only supported with cut-off scheme Verlet Does any one know a solution to the problem? I am using the following .mdp file constraints = none integrator = md ;cutoff-scheme = Verlet pbc = no dt = 0.001 nsteps = 0 rcoulomb = 300 rvdw = 300 rlist = 300 nstgbradii = 300 rgbradii = 300 implicit_solvent = GBSA gb_algorithm = HCT ; sa_algorithm = None gb_dielectric_offset = 0.02 ;optimize_fft = yes energygrps = protein Please let me know what to change so that it runs perfectly! Thanks, Jesmin -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- 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
