#
#  Keyfile for MD Benchmark on Small TIP3P Water Box
#

parameters        NONE
#verbose
openmp-threads    1

#
#  Define Periodic Box, Thermostat, Cutoffs and Constraints
#

a-axis            18.643
thermostat        BERENDSEN
cutoff            9.0
water
rattle            WATER

#
#  Force Field Parameters for TIP3P Water
#

vdwtype           LENNARD-JONES
radiusrule        GEOMETRIC
radiustype        SIGMA
radiussize        DIAMETER
epsilonrule       GEOMETRIC
dielectric        1.0

atom         1    O     "O Water (TIP3P)"      8     15.999     2
atom         2    H     "H Water (TIP3P)"      1      1.008     1
vdw          1            3.150656111     0.152072595
vdw          2                  0.000     0.000
bond         1    2             529.6     0.9572
angle        2    1    2        34.05     104.52
ureybrad     2    1    2        38.25     1.5139
charge       1                 -0.834
charge       2                  0.417
