Hi,<br><br>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:<br>[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]<br>
<br><br>include =<br>define =<br>integrator = bd<br>tinit = 0<br>dt = 0.001<br>nsteps = 100000000 ;100000<br>simulation_part = 1<br>
init_step = 0<br>comm-mode = Angular<br>nstcomm = 1<br>comm-grps =<br><br><br>emtol = 0.01<br>emstep = 1.5<br><br>nstxout = 10000<br>
nstvout = 10000<br>nstfout = 10000<br><br>nstlog = 100000<br>nstenergy = 1000<br><br>nstxtcout = 1000<br>xtc-precision = 1000<br>
<br>xtc-grps =<br>energygrps =<br><br>ns_type = grid<br>pbc = xyz<br>periodic_molecules = no<br><br>rlist = 8.95<br><br>coulombtype = user<br>
rcoulomb-switch = 0<br>rcoulomb = 8.95<br><br>epsilon-r = 1<br><br>vdw-type = user ;cutoff<br>rvdw-switch = 0<br>rvdw = 8.95<br>DispCorr = No<br>
table-extension = 1<br>; Seperate tables between energy group pairs<br>energygrps = A T G C P260 SA SB<br><br>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<br>
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<br>SA SA SA SB SB SB<br><br>; Spacing for the PME/PPPM FFT grid<br>fourierspacing = 0.10<br><br>Tcoupl = Nose-Hoover<br>
tc-grps = System<br>tau_t = 0.0001<br>ref_t = 260.00<br><br>Pcoupl = No<br><br>andersen_seed = 815131<br><br>gen_vel = yes<br>
gen_temp = 260.0000<br>gen_seed = 1993<br><br>; ENERGY GROUP EXCLUSIONS<br>; Pairs of energy groups for which all non-bonded interactions are excluded<br>energygrp_excl =<br><br><br>
<br>Please let me know if anyone knows whats the problem.<br><br>Thanks,<br>Nimesh<br>