TIP3P water, ewald sum 12A

# simulation conditions

#restart
temperature       300.000000  K
pressure               0.001 kbar

#zero
scale         5 


# time steps

steps                   100000
equilibration           0
timestep                0.001 
#mult 1 1 1
job time             10000000 seconds
close time            1000 seconds


# force field

cutoff   12.0 
delr     2.0 
rvdw     12.0 
shake tolerance  1.e-8 

#interpolate potentials
#cap   500 

#no electrostatics
#no vdw (short range forces)
shifted coulombic potential
#distant dependant dielectric
#epsq (relative dielectric constant) 1.0
#ewald sum             4.8826E-01 15   15   15
#spme precision 1.d-5
#spme 0.25000 6 6 6
#hbond 20 3.5 30.0


# ensemble

#ensemble   nve (default option)
#ensemble nvt  evans
#ensemble npt  berendsen    0.5 5.0
#ensemble nst  berendsen    0.5 2.0
ensemble nvt  hoover    0.5
#ensemble npt  hoover    0.5 25.0


# input & output

# restart
# restart    scale temperature
print every             1000  steep
stack                1000  deep
stats every     1000  
trajectory nstraj 1 istraj 1000  keytrj 0
rdf collection every    1000
print rdf

finish