Hi Andrea, Did you use double precision? Also, I'd try a lower dt (say 1fs) and shake tolerance (maybe 1E-8). Good luck, Ran
Andrea wrote: > Dear users, > > for test purposes in order to set up a bigger system, I try to run NVE > simulations of SPC water, but the energy increases very rapidely. My > guess is that the cutoffs I use are not good for water. I that the > case ( I would be grateful for a good reference for suitable SPC water > parameters) or do I miss something else? > My parameter file for the NVE is: > > title = NVE > cpp = /lib/cpp > integrator = md > dt = 0.002 ; ps ! = 2 fs > nsteps = 50000 ; total 100 ps > nstxout = 5000 > nstvout = 5000 > nstxtcout = 0 > nstlog = 5000 > nstenergy = 5000 > nstlist = 10 > ns_type = grid > rlist = 1.1 > > unconstrained-start = yes > constraints = all-bonds > constraint_algorithm = shake > shake_tol = 0.0001 > ;VdW > vdwtype = Switch > rvdw = 1.0 ; rvdw+ (0.1:0.3)= rlist > rvdw_switch = 0.9 > gen_vel = no ; yes > gen_temp = 300 > gen_seed = -1 > ;Temperature coupling > tc_grps = system > tcoupl = no ;nose-hoover > tau_t = 0.1 > ref_t = 300 > ;Pressure coupling > pcoupl = no > optimize_fft = yes > > Any suggesions are really welcome. > > Thank you. > > Regards, > Andrea Muntean -- ------------------------------------------------------ Ran Friedman Postdoctoral Fellow Computational Structural Biology Group (A. Caflisch) Department of Biochemistry University of Zurich Winterthurerstrasse 190 CH-8057 Zurich, Switzerland Tel. +41-44-6355559 Email: r.fried...@bioc.uzh.ch Skype: ran.friedman ------------------------------------------------------ -- 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/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/mailing_lists/users.php
