DCE NVE 256 mol.

integrator velocity verlet
temperature       300.0
ensemble npt hoover 0.1 0.2  

steps           1500000 
equilibration    500000
multiple step         1
scale                10
print                50
stack               100
stats                10
rdf                   1
traj     1   100  0

timestep         0.0001   
cutoff           9.50  
delr width       0.5000
ewald precision 1d-6
shake tolerance  1.0E-5
quaternion tolerance  1.0E-5
print rdf
pres  0.001

job time            300000.00
close time            1000.00

finish