equil.inp

nstep       = 5000000                            # Number of steps to run
dt          = 0.004                             # Time-step (ps)
                                            
nstout      = 5000                             # Writing output frequency (steps)
nstdcd      = 5000                             # Writing coordinates trajectory frequency (steps)
                                            
coulomb     = PME                               # Electrostatic cut-off method
ewald_Tol   = 0.0005                            # Ewald error tolerance
vdw         = CutoffPeriodic                    # vdW cut-off method
lj_lrc      = yes
r_off       = 0.9                               # Switch-off distance (nm)
                                            
temp        = 310                            # Temperature (K)
fric_coeff  = 1                                 # Friction coefficient for Langevin dynamics

pcouple     = yes                               # Turn on/off pressure coupling
p_ref       = 1.0                               # Pressure (Pref or Pxx, Pyy, Pzz; bar)
p_type      = isotropic                         # MonteCarloBarostat type
p_freq      = 100                               # Pressure coupling frequency (steps)

cons        = HBonds                            # Constraints method
                                            
rest        = no                                # Turn on/off restraints