============ benchPEP.mdp ============ :: integrator = md tinit = 0 dt = 0.002 nsteps = 10000 init-step = 0 simulation-part = 1 comm-mode = Linear nstcomm = 100000 bd-fric = 0 ld-seed = 1993 emtol = 10 emstep = 0.01 niter = 20 fcstep = 0 nstcgsteep = 1000 nbfgscorr = 10 rtpi = 0.05 nstxout = 0 nstvout = 0 nstfout = 0 nstlog = 100000 nstcalcenergy = 100000 nstenergy = 100000 nstxout-compressed = 0 compressed-x-precision = 0 cutoff-scheme = Verlet nstlist = 40 pbc = xyz periodic-molecules = false verlet-buffer-tolerance = 0.005 rlist = 1.343 coulombtype = PME coulomb-modifier = Potential-shift rcoulomb-switch = 0 rcoulomb = 1.2 epsilon-r = 1 epsilon-rf = 1 vdw-type = Cut-off vdw-modifier = Potential-shift rvdw-switch = 0 rvdw = 1.2 DispCorr = No table-extension = 1 fourierspacing = 0.16 fourier-nx = 320 fourier-ny = 320 fourier-nz = 320 pme-order = 4 ewald-rtol = 1e-05 ewald-rtol-lj = 1e-05 lj-pme-comb-rule = Geometric ewald-geometry = 0 epsilon-surface = 0 tcoupl = Berendsen nsttcouple = 100 nh-chain-length = 0 print-nose-hoover-chain-variables = false pcoupl = Berendsen pcoupltype = Isotropic nstpcouple = 40 tau-p = 1 compressibility = 4.5e-05 4.5e-05 4.5e-05 0 0 0 ref-p = 1 1 1 0 0 0 refcoord-scaling = No posres-com = 0 0 0 posres-comB = 0 0 0 QMMM = false QMconstraints = 0 QMMMscheme = 0 MMChargeScaleFactor = 1 qm-opts: ngQM = 0 constraint-algorithm = Lincs continuation = false Shake-SOR = false shake-tol = 0.0001 lincs-order = 4 lincs-iter = 1 lincs-warnangle = 30 nwall = 0 wall-type = 9-3 wall-r-linpot = -1 wall-atomtype[0] = -1 wall-atomtype[1] = -1 wall-density[0] = 0 wall-density[1] = 0 wall-ewald-zfac = 3 pull = false awh = false rotation = false interactiveMD = false disre = No disre-weighting = Conservative disre-mixed = false dr-fc = 1000 dr-tau = 0 nstdisreout = 100 orire-fc = 0 orire-tau = 0 nstorireout = 100 free-energy = no cos-acceleration = 0 deform = 0 0 0 0 0 0 simulated-tempering = false swapcoords = no userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 nrdf = 2.50136e+07 ref-t = 300 tau-t = 10 annealing = No annealing-npoints = 0 acc: 0 0 0 nfreeze: N N N energygrp-flags[ 0]: 0