DL_POLY: Valinomycin Test Case
ensemble  nvt hoover 0.5
temperature       295.0
pressure            0.0
steps             10000
equilibration       500
timestep          0.001
scale                 1
shifted electrostatics
shake tolerance   1.e-8
cutoff             21.0
rvdw               10.0
delr               1.20
rdf                  10
print rdf
print               500
stats              1000
traj 500 100 0
job time         3600
close time        100
finish







