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

integrator               = md
; Start time and timestep in ps
tinit                    = 0
dt                       = 0.002
nsteps                   = 10000
; For exact run continuation or redoing part of a run
init_step                = 0
; mode for center of mass motion removal
comm_mode                = None
; number of steps for center of mass motion removal
nstcomm                  = 0
; group(s) for center of mass motion removal
comm-grps                = 

; OUTPUT CONTROL OPTIONS
; Output frequency for coords (x), velocities (v) and forces (f)
nstxout                  = 50
nstvout                  = 50
nstfout                  = 50
; Checkpointing helps you continue after crashes
nstcheckpoint            = 1000
; Output frequency for energies to log file and energy file
nstlog                   = 100
nstenergy                = 50
; Output frequency and precision for xtc file
nstxtcout                = 0
xtc_precision            = 1000
; This selects the subset of atoms for the xtc file. You can
; select multiple groups. By default all atoms will be written.
xtc-grps                 = 
; Selection of energy groups
energygrps               = 

; NEIGHBORSEARCHING PARAMETERS
; nblist update frequency
nstlist                  = 10
; ns algorithm (simple or grid)
ns_type                  = grid
; Periodic boundary conditions: xyz (default), no (vacuum)
; or full (infinite systems only)
pbc                      = xyz
; nblist cut-off        
rlist                    = 1.0
domain-decomposition     = no

; OPTIONS FOR ELECTROSTATICS AND VDW
; Method for doing electrostatics
coulombtype              = Cut-off
rcoulomb-switch          = 0
rcoulomb                 = 1
; Dielectric constant (DC) for cut-off or DC of reaction field
epsilon-r                = 1
; Method for doing Van der Waals
vdw-type                 = Cut-off
; cut-off lengths       
rvdw-switch              = 0
rvdw                     = 1.7

; GENERATE VELOCITIES FOR STARTUP RUN
gen_vel                  = no
gen_temp                 = 300.0
gen_seed                 = 173529