Hi, I am trying to simulate a system of 880 particles with implicit solvent using brownian dynamics, but the simulation generates huge log files (it writes md.log files at a rate of almost 5MB/minute) and this crashed my system since I ran out of space :(
My mdp file looks like this: include = define = integrator = bd tinit = 0 dt = 0.001 nsteps = 100000000 ;100000 simulation_part = 1 init_step = 0 comm-mode = Angular nstcomm = 1 comm-grps = emtol = 0.01 emstep = 1.5 nstxout = 10000 nstvout = 10000 nstfout = 10000 nstenergy = 1000 nstxtcout = 1000 xtc-precision = 1000 nstlog = 0 xtc-grps = energygrps = ns_type = grid pbc = xyz periodic_molecules = no rlist = 8.95 coulombtype = user rcoulomb-switch = 0 rcoulomb = 8.95 epsilon-r = 1 vdw-type = user ;cutoff rvdw-switch = 0 rvdw = 8.95 DispCorr = No table-extension = 1 ; Seperate tables between energy group pairs energygrps = A T G C P300 SA SB energygrp_table = A A A T A G A C A P300 A SA A SB T T T G T C T P300 T SA T SB G G G C G P300 G SA G SB C C C P300 C SA C SB P300 P300 P 300 SA P300 SB SA SA SA SB SB SB ; Spacing for the PME/PPPM FFT grid fourierspacing = 0.10 Tcoupl = Nose-Hoover tc-grps = System tau_t = 0.001 ref_t = 300.00 Pcoupl = No andersen_seed = 815131 gen_vel = yes gen_temp = 300.0000 gen_seed = 1993 Please let me know if there is a solution to write smaller mdp files. I have set nstlog = 0 , but even that doesn't work! Thanks Nimesh
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