tcoupl = V-rescale ; modified Berendsen thermostat
tc-grps = System; Protein Non-Protein ; two coupling groups - more accurate
tau_t = 0.05 ; time constant, in ps
ref_t = 310.0 ; reference temperature, one for each group, in K
; Pressure coupling is off
pcoupl = Berendsen ;Parrinello-Rahman ; no pressure coupling in NVT
pcoupltype = isotropic ; use the function in the pressure conpling
tau_p = 2.0 ; time constant,in ps
ref_p = 1.0 ; 1 bar pressure
compressibility = 4.5e-5
; Periodic boundary conditions
pbc = xyz ; 3-D PBC
; Dispersion correction
DispCorr = EnerPres ; account for cut-off vdW scheme
; Velocity generation
gen_vel = no ; assign velocities from Maxwell distribution
gen_temp = 310.0 ; temperature for Maxwell distribution
gen_seed = -1 ; generate a random seed