parameters      ../params/oplsua
verbose
#lights

spacegroup            P21
a-axis              40.96
b-axis              18.65
c-axis              22.52
beta                90.77

dielectric            1.0
vdw-cutoff           12.0
chg-cutoff           12.0
dpl-cutoff           12.0

rattle              water
water
neutral-groups

#
# move only waters and ethanol hydroxyl hydrogens
#

#active     -413  680  -1093  1360
