DCE NVE 256 mol. integrator velocity verlet temperature 300.0 ensemble nve 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 job time 300000.00 close time 1000.00 finish