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; Constant NVT equilibration of OPLS methane in water

integrator               = md        ; leap frog
dt                       = 0.002     ; 2 fs
nsteps                   = 50000     ; 0.1 ns

nstxout                  = 0   
nstvout                  = 0
nstfout                  = 0
nstenergy                = 100
nstxtcout                = 100

continuation             = no 
constraint-algorithm     = lincs     
constraints              = h-bonds

gen-vel                  = yes
gen-temp                 = 300
gen-seed                 = -1

ns-type                  = grid
pbc                      = xyz
rlist                    = 1.2

coulombtype              = PME
rcoulomb                 = 1.2
optimize-fft             = yes

vdwtype                  = Cut-off
rvdw                     = 1.2
DispCorr                 = EnerPres

tcoupl                   = nose-hoover
nh-chain-length          = 1
tc-grps                  = System
tau-t                    = 2.0
ref-t                    = 300