Hello, After upgrading to gromacs 4.5.5, the old .mdp file that was working is now giving me errors. Specifically, I'm getting "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.
This is with a good starting configuration. Any ideas as to the error? My .mdp file is below. Thanks, Alex Seling title = lea at 300K cpp = /lib/cpp -traditional integrator = md ;sd ;md ;bd tinit = 0.0 dt = 0.001 ;time step of 1 fs nsteps = 238000000 ;1 us @ 1fs nstxout = 200000 ; frequency to write coordinates to output trajectory file = 1ns nstxtcout = 200000 ; frequency to write coordinates to xtc trajectory = 1 ns nstvout = 0 nstfout = 0 nstlog = 200000 ; frequency to write energies to log file = 1 ns nstenergy = 200000 ; frequency to write energies to energy file = 1ns energygrps = system comm_mode = angular nstcomm = 40 nstlist = 100 nstype = simple pbc = no rlist = 100 rgbradii = 100 coulombtype = cut-off epsilon_r = 1 ; double check this is what we want rcoulomb = 100 vdwtype = cut-off rvdw = 100 tc-grps = system tau_t = 0.01099 ref_t = 300 gen_vel = yes gen_temp = 273 constraints = none implicit_solvent = GBSA gb_algorithm = OBC gb_epsilon_solvent = 78
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