On Thu, Feb 2, 2012 at 12:36 PM, Alex Seling <selin...@msu.edu> wrote: > Hello, > > I've recently been having trouble with my simulations blowing up. > Specifically, > > "This usually means your system is exploding, > if not, you should increase table-extension in your mdp file > or with user tables increase the table size" > > for a few interactions, with each of them approaching inf. > > Can anyone find anything glaringly wrong with my .mdp? > > Thanks, > Alex Seling > > title = Minimization of alpha-synuclein > cpp = /lib/cpp -traditional > define = -DFLEXIBLE > integrator = sd > constraints = none > tinit = 0 > dt = 0.001 > nsteps = 1000000 > emtol = 0.00001 > emstep = 0.1 > nstcgsteep = 1000 > bd-fric = 0 > nstlog = 50 > nstenergy = 1 > gen_temp = 273 > gb_epsilon_solvent = 78.3 > implicit_solvent = GBSA > gb_algorithm = Still > nstcomm = 10 > xtc_precision = 1000 > gen_vel = yes > nstxtcout = 0 > nstxout = 100 > pbc = no > energygrps = system > nstfout = 0 > nstvout = 0 > niter = 20 > nstlist = 10
it's more about your .gro file (system), less about the .mdp file. > > -- > gmx-users mailing list gmx-userstheromacs.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 -- 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
