Dear list, These are the energy I obtained running 60ps NVE of 500 TIP5P water molecules- I still wonder why the energy has not been converged even having run for 160 ps in total (100 NVT + 60 NVE).
100.000000 -15887.623027 101.500000 -15887.961065 103.000000 -15894.289055 104.500000 -15898.915859 106.000000 -15903.562196 107.500000 -15906.540627 109.000000 -15912.662455 110.500000 -15915.571468 112.000000 -15917.889520 113.500000 -15923.955612 115.000000 -15929.135491 116.500000 -15932.507824 118.000000 -15937.882055 119.500000 -15941.562218 121.000000 -15945.644608 122.500000 -15949.063632 124.000000 -15953.389791 125.500000 -15957.524802 127.000000 -15962.299775 128.500000 -15967.579640 130.000000 -15972.576889 131.500000 -15975.427574 133.000000 -15980.852975 134.500000 -15985.584201 136.000000 -15988.488715 137.500000 -15993.295989 139.000000 -15997.867767 140.500000 -16000.630051 142.000000 -16005.100451 143.500000 -16009.649201 145.000000 -16014.842764 146.500000 -16019.498233 148.000000 -16022.975477 149.500000 -16027.677441 151.000000 -16032.965475 152.500000 -16036.043976 154.000000 -16039.844112 155.500000 -16044.836132 157.000000 -16047.992186 158.500000 -16052.196926 160.000000 -16056.946593 ----------------------- I corrected these variables to: tinit = 100 init_step = 0 Where could be the problem, then? Or should I run for even longer? regards, Jes
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