Dear all, I have a CNT system. I have set the mdp file as follows, but the temperature output is logically more than what I expected even in the production step(around 500k). I have changed the mdp file several times but it doesn't work. What are the possible causes of problem? Thank you! dt = 0.0001 tinit = 0 nsteps = 2000000 nstxout = 1000 nstvout = 1000 nstfout = 0 nstlog = 1000 nstenergy = 1000 nstlist = 5 ns_type = grid rlist = 0.9 coulombtype = cut-off rcoulomb = 0.9 rvdw = 0.9 rvdw_switch = 0.5 vdwtype = switch pbc = no integrator = md-vv Tcoupl = nose-hoover tau_t = 0.1 ref_t = 300 tc_grps = CNT gen_temp = 300 pcoupl = no -- Gromacs Users mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.