include                  = -I/scratch/tuanho/SWM4_DP/1/topology
integrator               = md
dt                       = 0.001
nsteps                   = 6000000
comm-mode                = Linear
nstcomm                  = 1003
1993

emtol                    = 0.1
emstep                   = 20

; OUTPUT CONTROL OPTIONS
; Output frequency for coords (x), velocities (v) and forces (f)
nstxout                  = 1
nstvout                  = 0
nstfout                  = 0
; Output frequency for energies to log file and energy file
nstlog                   = 1
nstenergy                = 1
; Output frequency and precision for xtc file
nstxtcout                = 200
xtc-precision            = 100000

xtc-grps                 = SOL
energygrps               = SOL CA

; Non-equilibrium MD stuff
acc-grps                 = 
accelerate               = 
freezegrps               = CA SOL
freezedim                = Y Y Y Y Y Y
cos-acceleration         = 
deform                   = 
energygrp_excl           = CA CA 
nstlist                  = 20
ns_type                  = grid

pbc                      = xyz
rlist                    = 1.0

coulombtype              = PME
optimize_fft		    = yes
rcoulomb                 = 1.0
vdw-type                 = Cut-off
rvdw                     = 1.0
DispCorr                 = enerpres

pme_order                = 4
ewald_rtol               = 1e-05
ewald_geometry           = 3d
epsilon_surface          = 0

; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling  
tcoupl                   = berendsen
; Groups to couple separately
tc_grps                  = system
; Time constant (ps) and reference temperature (K)
tau_t                    = 0.1 
ref_t                    = 300  

Pcoupl                   = no
Pcoupltype               = Isotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p                    = 0.5
compressibility          = 4.5e-5
ref-p                    = 1

; GENERATE VELOCITIES FOR STARTUP RUN
gen_vel                  = yes
gen_temp                 = 300
gen_seed                 = 173529



constraints              = none
constraint-algorithm     = Lincs
lincs-warnangle          = 90