define = -DPOSRES integrator = md dt = 0.002 nsteps = 500000 nstxout = 1000 nstvout = 1000 nstfout = 50000 nstcalcenergy = 100 nstenergy = 10000 nstlog = 5000 ; cutoff-scheme = Verlet nstlist = 10 rlist = 1.1 vdwtype = Cut-off vdw-modifier = Force-switch rvdw_switch = 1.0 rvdw = 1.1 coulombtype = PME rcoulomb = 1.1 ; tcoupl = Nose-Hoover tc_grps = Protein_CNP Water_and_ions tau_t = 0.5 0.5 ref_t = 310 310 electric-field-z = 0.6 0 0 0 electric-field-x = 0.6 267.035 0 0 ; pcoupl = no pcoupltype = semiisotropic tau_p = 2.0 compressibility = 4.5e-5 4.5e-5 ref_p = 1.0 1.0 ; constraints = h-bonds constraint_algorithm = LINCS continuation = yes ; nstcomm = 100 comm_mode = linear comm_grps = Protein_CNP Water_and_ions freezegrps = CNP freezedim = Y Y Y