hi all, i am trying to simulate polymer chains in solvent and vacuum media using 45a3 forcefield. for vacuum simulation i used different md parameters than that of solvent media. first i put 100ps NVT and then 100ps NPT. i sucessfully got NVT done but for NPT i got following error ,
WARNING 1 [file npt-pr.mdp, line unknown]: Turning off pressure coupling for vacuum system NOTE 1 [file npt-pr.mdp, line unknown]: Tumbling and or flying ice-cubes: We are not removing rotation around center of mass in a non-periodic system. You should probably set comm_mode = ANGULAR. Too many warnings (1), grompp_mpicc terminated. If you are sure all warnings are harmless, use the -maxwarn option. the parameters for NPT are; nstlist = 10 ns-type = simple pbc = no rlist = 0 coulombtype = cut-off rcoulomb = 0 fourierspacing = 0.12 vdw-type = cut-off pme_order = 4 rvdw = 0 ewald_rtol = 0.00001 Tcoupl = v-rescale tc-grps = PMH tau_t = 0.1 ref_t = 300 Pcoupl = Berendsen Pcoupltype = Isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 DispCorr = no can anyone suggest the solution for this vacuum simulation thanks in advance -- Open WebMail Project (http://openwebmail.org) -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
