Hi all I have run a very long NVT simulation >500ns of one molecule (220 atoms) to try to assess the fluctuations in a particular event. When I analyse the energies it seems that the conserved quantity drifts significantly. Why would this be? Has it got to do with the thermostat I am using? Please find below the mdp file.
title = Pull test cpp = include = define = integrator = md nsteps = 300000000 dt = 0.001 nstxout = 150000 nstvout = 150000 nstlog = 150000 nstenergy = 15000 nstfout = 150000 pbc = no nstlist = 0 ns_type = simple vdwtype = cut-off rlist = 0 rvdw_switch = 0 rvdw = 0 coulombtype = cut-off rcoulomb = 0 tcoupl = nose-hoover tc_grps = system tau_t = 0.1 ref_t = 400 gen_vel = no gen_temp = constraints = none comm_mode = angular Cheers Gavin -- 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
