dlpoly run

integration leapfrog verlet
temperature 298.15
pressure 0.001
ensemble nvt berendsen 0.1

shake 1.0E-08
quaternion 1.0E-06

steps      5000000
equilibration 10000
mult    1
scale  10
print 1000
stack 1000
stats 1000

timestep      0.001
cutoff       10.000
delr          0.100
rvdw cutoff   7.000
ewald precision 1.0E-06

traj 1 10000 0
job time 1000000.0
close time 1000.0
finish
