Production
&cntrl
imin = 0, ! Dont run minimization
irest = 1, ntx = 5, ! Read coordinates and velocities
ntc = 2, ! use shake algorithm
ntt = 3, ! Langevin thermostat
gamma_ln = 3, ! Collision frequency
ig = -1, ! Random seed for langevin thermostat
ioutfm = 1, ! binary trajectory
ntp = 1, pres0 = 1.0, ! For constant pressure
barostat = 2, ! MC barostat
dt = 0.002, ! Delta t (ps)
nstlim = 100000, ! Total time steps (2 micro s)
temp0 = 298.0, tempi = 298.0, ! Initial (and final) temperaure
cut = 10, ! Cutoff value for PME sum for nonbonded interactions
ntpr = 100000,  ! output energy every 200 ps
ntwr = 100000,  ! create restart every 200 ps
ntwx = 500,     ! save trajectory every 1 ps
/

