title                    = DWNT MD
cpp                      = /lib/cpp
include                  = 
define                   = 

integrator               = md
tinit                    = 0
dt                       = 0.002    ; 1 fs
nsteps                   = 1000    ; 1 ps
init_step                = 0
comm_mode                = None
nstcomm                  = 0
comm-grps                = 

nstxout                  = 50
nstvout                  = 50
nstfout                  = 50
nstcheckpoint            = 1000
nstlog                   = 100
nstenergy                = 100
nstxtcout                = 0
xtc_precision            = 1000
xtc-grps                 = 
energygrps               = NTI NTO

nstlist                  = 10
ns_type                  = grid
pbc                      = full
rlist                    = 1.2
domain-decomposition     = no

coulombtype              = Cut-off
rcoulomb-switch          = 0
rcoulomb                 = 1.2
; Method for doing Van der Waals
vdw-type                 = Switch
rvdw-switch              = 0.2
rvdw                     = 1.0

; GENERATE VELOCITIES FOR STARTUP RUN
gen-vel                  = yes
gen-temp                 = 500
gen-seed                 = 173529

;energygrp_excl           = NTI NTI NTO NTO