Created
June 16, 2015 06:18
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Production run with NPT ensemble
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; 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 |
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