outputT01.docVIP

outputT01 PERTURBATION Simulation details ================== Number of steps = 10000 Energy units in CONTROL are kcal Lambda value is 0. Delta is 0. Ensemble is NPT Temperature = 300.0 K Pressure = 0.100 MPa Cutoff = 6.0 Angstroms Kappa is = 3.2 Using = 7 wave vectors Atomic details ============== Solvent has 3 atoms Atom name Mass Charge Epsilon Sigma ========= ==== ====== ======= ===== 1 OW 15.9996 -0.8476 0.1554 3.1656 2 HW 1.0008 0.4238 0.0000 0.0000 3 HW 1.0008 0.4238 0.0000 0.0000 CONTROL PARAMETERS READ SUCCESSFULLY ( 0. seconds) ALL SETUP READ SUCCESSFULLY ( 0. seconds) EWALD SUM SETUP COMPLETE NUMBER OF WAVEVECTORS IS 855 Initial energies ================ Initial LJ energy = 469.1806 kJ mol^-1 Initial Coulomb energy = -3217.5480 kJ mol^-1 Initial total energy = -2748.3674 kJ mol^-1 RNG initialised and written ( 2.3556151 seconds) ************************************** *** Starting main calculation loop *** ************************************** --------------------------------------------------------------------------------------------------- time(s) step Evdw Ecoul Etot Vol Dens (s) (kJmol-1) (kJmol-1) (kJmol-1) (A^3) (g cm^-3) --------------------------------------------------------------------------------------------------- 2.36 0 469.1806 -3217.5480 -2748.3674 1829.2662 0.915085 4.07 100 466.7445 -3215.2231 -2748.4786 1829.2662 0.915085 5.77 200 454.5740 -3206.9895 -275