Hi, I am having some problem in my simulations related to log files. The file sizes are enormous, its like after 3 days of simulation I had a 20 GB md.log file. One of my grompps looks like this: [tau_t is very low because I am using bd and it doesn't work otherwise]. [I am doing a replica exchange with 10,000 as exchange frequency]
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 nstlog = 100000 nstenergy = 1000 nstxtcout = 1000 xtc-precision = 1000 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 P260 SA SB energygrp_table = A A A T A G A C A P260 A SA A SB T T T G T C T P260 T S A T SB G G G C G P260 G SA G SB C C C P260 C SA C SB P260 P260 P260 SA P260 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 = 0.0001 ref_t = 260.00 Pcoupl = No andersen_seed = 815131 gen_vel = yes gen_temp = 260.0000 gen_seed = 1993 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = Please let me know if anyone knows whats the problem. Thanks, Nimesh
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
