npt_eq_1.mdp

define                  = -DREST_ON -DREST_LIPID_HEAVY -Dfc_xy_lh=50 -Dfc_z_lh=100 -DREST_WATER_HEAVY -Dfc_xy_w=50 -Dfc_z_w=50       -DREST_H2O_HEAVY -Dfc_xy_lh=50 -Dfc_z_lh=50
integrator              = md
dt                      = 0.002
nsteps                  = 1250000
nstxout                 = 500000
nstvout                 = 500000
nstfout                 = 500000
nstcalcenergy           = 100
nstenergy               = 500000
nstlog                  = 500000
;
cutoff-scheme           = Verlet
nstlist                 = 20
rlist                   = 1.2
coulombtype             = pme
rcoulomb                = 1.2
vdwtype                 = Cut-off
vdw-modifier            = Force-switch
rvdw_switch             = 1.0
rvdw                    = 1.2
;
tcoupl                  = v-rescale
tc_grps                 = System   
tau_t                   = 1.0   
ref_t                   = 303.15  
;
pcoupl                  = berendsen
pcoupltype              = semiisotropic 
tau_p                   = 5.0
compressibility         = 4.5e-5 4.5e-5  
ref_p                   = 1.0 1.0     
;
constraints             = h-bonds
constraint_algorithm    = LINCS
continuation            = yes
;
nstcomm                 = 100
comm_mode               = linear
comm_grps               = System   
;
refcoord_scaling        = com