;define = -DPOSRES

integrator = md
dt = 0.002
init_step = 0
nsteps = 2500000

nstxout = 20000
nstvout = 20000
nstlog = 20000
nstenergy = 100
nstxtcout = 1000
xtc-precision = 1000
xtc_grps = GCD
energygrps = System

comm_mode = Linear
nstcomm = 1
comm_grps = System

nstlist = 10
ns_type = grid
rlist = 1.0

pbc = xyz
periodic_molecules = no

vdwtype = cutoff
rvdw = 1.5
DispCorr = no

coulombtype = PME
rcoulomb = 1.0
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes

tcoupl = v-rescale
tau_t = 0.1 
ref_t = 310
tc_grps = System

pcoupl = berendsen
pcoupltype = isotropic
ref_p = 1.0
tau_p = 1.0
compressibility = 4.5e-5 4.5e-5

gen_vel = no
gen_temp = 302
gen_seed = -1

constraints = all-bonds ;hbonds
constraint_algorithm = lincs
continuation = yes
shake_tol = 0.0001
lincs_order = 4
lincs_warnangle = 30
morse = no

emtol = 1000.0
emstep = 0.01