I am simulating one chain of PS. The box is produced by pdb2gmx. If I run simulations with timestep 0.1 fs up to 0.4 fs everything seem to be ok. With 1 fs (which should be a normal time for my system) I would get the following warning:
Warning: 1-4 interaction between 290 and 299 at distance 108.224 which is larger than the 1-4 table size 1.000 nm These are ignored for the rest of the simulation This usually means your system is exploding, if not, you should increase table-extension in your mdp file The parameters I use are the following: title = PS cpp = /lib/cpp integrator = md dt = 0.0001 ; ps ! nsteps = 10000 ; total 10 ps nstlist = 10 nstxout = 100 nstvout = 100 nstenergy = 100 unconstrained-start = yes nstxtcout = 50 nstlog = 50 constraints = none ns_type = grid vdwtype = Cut-off fourierspacing = 0.055 ; Lbox/0.055 ~ 50 rlist = 0.9 rvdw = 1.2 tc_grps = system tcoupl = berendsen tau_t = 0.1 ref_t = 540 Pcoupl = no optimize_fft = yes the rest is set default Did I miss something? What goes wrong? Any help and/or comments are really appreciated. Thank you! Andrea _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php