DL_POLY BENCHMARK 3: TRANSFERRIN MOLECULE SIMULATION

temperature   300.0
presure       0.001
stats            10
print            10
timestep      .0001
steps          2500
equilibration  1000

cap        100000.0
collect

scale             5
cutoff         8.00
delr           1.00

shifted coulombic potential

ensemble nve
shake         5.d-4

job time       4000
close time      100

finish

