Production run with NPT ensemble

md_prod.mdp

; RUN CONTROL PARAMETERS
integrator	= md
dt		= 0.002
nsteps		= 5000000

; OUTPUT CONTROL OPTIONS
nstxout		= 1000
nstvout		= 1000
nstenergy	= 1000
nstlog		= 1000
nstxtcout	= 1000
xtc_precision	= 100
energygrps	= FAM
xtc-grps	= FAM

; NEIGHBORSEARCHING PARAMETERS
nstlist		= 5
ns_type		= grid
pbc		= xyz
rlist		= 1.0

; OPTIONS FOR ELECTROSTATIC AND VDW
coulombtype	= PME
rcoulomb	= 1.0
pme_order	= 4
fourierspacing	= 0.16
rvdw		= 1.0

; TEMPERATURE COUPLING
tcoupl		= v-rescale
tc-grps		= FAM
tau_t		= 0.1
ref_t		= 300

; PRESSURE COUPLING
pcoupl		= Parrinello-Rahman
Pcoupltype	= Isotropic
tau_p		= 2.0
compressibility	= 4.5e-5
ref_p		= 1.0
refcoord_scaling	= com

; GENERATE VELOCITIES FOR STARTUP RUN
gen_vel		= no

; OPTIONS FOR BOND CONSTRAINTS
constraints	= all-bonds
continuation	= yes
constraint_algorithm	= Lincs
lincs_iter	= 1
lincs_order	= 4
lincs_warnangle	= 30

;Dispersion Correction
DispCorr	= EnerPres