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nve+temp/rescaleÉýΠfix 3 all nve fix 33 temp temp/rescale 1 300.0 2200.0 15.0 1.0 run 50000 ζÈûÓÐÉýµ½Ö¸¶¨Î¶ȣ¬Ôõô¿ØÖÆÉýÎÂËÙÂÊ£¿ Step Temp E_pair E_mol TotEng Press Volume 1 300.02215 -2924678.7 0 -2897351.2 -5017.9648 8926779.8 10 300.29062 -2924703.9 0 -2897351.9 -5048.3434 8926779.8 20 300.04255 -2924680.4 0 -2897351 -5098.9127 8927612.9 30 300.15446 -2924691.2 0 -2897351.6 -5087.6759 8925606.2 40 300.16766 -2924692.9 0 -2897352.2 -5076.6103 8926285 50 300.3558 -2924709.5 0 -2897351.6 -5075.0385 8926273.5 60 300.08338 -2924684.5 0 -2897351.4 -5075.9079 8925664.5 70 299.9542 -2924672.6 0 -2897351.3 -5039.063 8928899.4 80 300.32598 -2924707.2 0 -2897352 -5020.6145 8922533 90 299.65319 -2924643.5 0 -2897349.6 -5014.3309 8925484.7 49910 1380.9046 -2841616.8 0 -2715837.2 -788.61215 9240292.2 49920 1381.3654 -2841650.3 0 -2715828.7 -888.69545 9246357.8 49930 1383.6942 -2841848.2 0 -2715814.4 -964.91817 9240565.5 49940 1380.3594 -2841302.1 0 -2715572.1 -836.70153 9234538.2 49950 1384.1974 -2841654.6 0 -2715575 -982.71614 9237338.6 49960 1381.5288 -2841384.6 0 -2715548.1 -912.45176 9241222.5 49970 1382.2897 -2841426.6 0 -2715520.8 -1009.6052 9235678 49980 1384.0845 -2841575.6 0 -2715506.3 -1090.371 9239318.4 49990 1382.2707 -2841383.4 0 -2715479.4 -948.50659 9238118.7 50000 1384.0938 -2841346.5 0 -2715276.3 -956.43442 9238127.6 50001 1386.268 -2841548.5 0 -2715280.3 -941.24697 9236056.4 |
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