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2楼2011-04-06 09:47:34
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4楼2011-04-18 13:44:16
5楼2011-04-18 13:48:59
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------------MMFF94 Minimization------------ Iteration 5: Minimization terminated normally because the gradient norm is less than the minimum gradient norm Final Energy: -4.73432 kcal/mol Calculation completed ------------------------------------ ------------Calculate MMFF94 Energy and Gradient------------ The total energy for this frame: -4.734 kcal/mol The RMS Gradient is: 0.034 ------------------------------------ ------------MMFF94 Molecular Dynamics------------ Iteration 1: energy = -4.734 kcal/mol Iteration 2: energy = -4.699 kcal/mol Iteration 3: energy = -4.692 kcal/mol Iteration 4: energy = -4.682 kcal/mol Iteration 5: energy = -4.672 kcal/mol Iteration 6: energy = -4.659 kcal/mol Iteration 7: energy = -4.64 kcal/mol Iteration 8: energy = -4.621 kcal/mol Iteration 9: energy = -4.614 kcal/mol Iteration 10: energy = -4.596 kcal/mol Iteration 11: energy = -4.592 kcal/mol Iteration 12: energy = -4.584 kcal/mol Iteration 13: energy = -4.57 kcal/mol Iteration 14: energy = -4.567 kcal/mol Iteration 15: energy = -4.555 kcal/mol Iteration 16: energy = -4.546 kcal/mol Iteration 17: energy = -4.539 kcal/mol Iteration 18: energy = -4.515 kcal/mol Iteration 19: energy = -4.505 kcal/mol Iteration 20: energy = -4.505 kcal/mol Iteration 21: energy = -4.489 kcal/mol Iteration 22: energy = -4.486 kcal/mol Iteration 23: energy = -4.465 kcal/mol Iteration 24: energy = -4.448 kcal/mol Iteration 25: energy = -4.444 kcal/mol Iteration 26: energy = -4.428 kcal/mol Iteration 27: energy = -4.424 kcal/mol Iteration 28: energy = -4.426 kcal/mol Iteration 29: energy = -4.393 kcal/mol Iteration 30: energy = -4.391 kcal/mol .................... Iteration 810: energy = 3.969 kcal/mol Iteration 811: energy = 3.743 kcal/mol Iteration 812: energy = 3.874 kcal/mol Iteration 813: energy = 3.87 kcal/mol Iteration 814: energy = 3.671 kcal/mol Iteration 815: energy = 4.131 kcal/mol Iteration 816: energy = 3.659 kcal/mol Iteration 817: energy = 3.923 kcal/mol Iteration 818: energy = 4.055 kcal/mol Iteration 819: energy = 3.618 kcal/mol Iteration 820: energy = 4.115 kcal/mol Iteration 821: energy = 3.917 kcal/mol Iteration 822: energy = 4.039 kcal/mol Iteration 823: energy = 3.998 kcal/mol Iteration 824: energy = 3.89 kcal/mol Iteration 825: energy = 4.061 kcal/mol Iteration 826: energy = 4.122 kcal/mol Iteration 827: energy = 3.985 kcal/mol Iteration 828: energy = 4.04 kcal/mol Iteration 829: energy = 4.06 kcal/mol Iteration 830: energy = 3.953 kcal/mol Iteration 831: energy = 4.146 kcal/mol Iteration 832: energy = 3.99 kcal/mol Iteration 833: energy = 4.15 kcal/mol Iteration 834: energy = 4.11 kcal/mol Iteration 835: energy = 3.912 kcal/mol Iteration 836: energy = 4.355 kcal/mol Iteration 837: energy = 4.08 kcal/mol Iteration 838: energy = 4.218 kcal/mol Iteration 839: energy = 4.207 kcal/mol Iteration 840: energy = 3.977 kcal/mol Iteration 841: energy = 4.378 kcal/mol Iteration 842: energy = 4.04 kcal/mol Iteration 843: energy = 4.154 kcal/mol Iteration 844: energy = 4.284 kcal/mol Iteration 845: energy = 4.078 kcal/mol Iteration 846: energy = 4.176 kcal/mol Iteration 847: energy = 4.421 kcal/mol Iteration 848: energy = 4.135 kcal/mol Iteration 849: energy = 4.391 kcal/mol Iteration 850: energy = 4.348 kcal/mol Iteration 851: energy = 4.012 kcal/mol Iteration 852: energy = 4.692 kcal/mol Iteration 853: energy = 4.049 kcal/mol Iteration 854: energy = 4.36 kcal/mol Iteration 855: energy = 4.55 kcal/mol Iteration 856: energy = 4.001 kcal/mol Iteration 857: energy = 4.547 kcal/mol Iteration 858: energy = 4.295 kcal/mol Iteration 859: energy = 4.344 kcal/mol Iteration 860: energy = 4.526 kcal/mol Iteration 861: energy = 4.341 kcal/mol Iteration 862: energy = 4.287 kcal/mol Iteration 863: energy = 4.765 kcal/mol Iteration 864: energy = 4.196 kcal/mol Iteration 865: energy = 4.49 kcal/mol Iteration 866: energy = 4.628 kcal/mol Iteration 867: energy = 4.095 kcal/mol Iteration 868: energy = 4.787 kcal/mol Iteration 869: energy = 4.253 kcal/mol Iteration 870: energy = 4.452 kcal/mol Iteration 871: energy = 4.719 kcal/mol Iteration 872: energy = 4.194 kcal/mol Iteration 873: energy = 4.638 kcal/mol Iteration 874: energy = 4.586 kcal/mol Iteration 875: energy = 4.461 kcal/mol Iteration 876: energy = 4.663 kcal/mol Iteration 877: energy = 4.537 kcal/mol Iteration 878: energy = 4.439 kcal/mol Iteration 879: energy = 4.822 kcal/mol Iteration 880: energy = 4.428 kcal/mol Iteration 881: energy = 4.558 kcal/mol Iteration 882: energy = 4.774 kcal/mol Iteration 883: energy = 4.3 kcal/mol Iteration 884: energy = 4.883 kcal/mol Iteration 885: energy = 4.489 kcal/mol Iteration 886: energy = 4.615 kcal/mol Iteration 887: energy = 4.801 kcal/mol Iteration 888: energy = 4.466 kcal/mol Iteration 889: energy = 4.779 kcal/mol Iteration 890: energy = 4.631 kcal/mol Iteration 891: energy = 4.702 kcal/mol Iteration 892: energy = 4.737 kcal/mol Iteration 893: energy = 4.698 kcal/mol Iteration 894: energy = 4.633 kcal/mol Iteration 895: energy = 4.903 kcal/mol Iteration 896: energy = 4.633 kcal/mol Iteration 897: energy = 4.763 kcal/mol Iteration 898: energy = 4.886 kcal/mol Iteration 899: energy = 4.598 kcal/mol Iteration 900: energy = 5.111 kcal/mol Iteration 901: energy = 4.552 kcal/mol Iteration 902: energy = 4.893 kcal/mol Iteration 903: energy = 4.972 kcal/mol Iteration 904: energy = 4.667 kcal/mol Iteration 905: energy = 5 kcal/mol Iteration 906: energy = 4.778 kcal/mol Iteration 907: energy = 4.846 kcal/mol Iteration 908: energy = 4.915 kcal/mol Iteration 909: energy = 4.801 kcal/mol Iteration 910: energy = 4.871 kcal/mol Iteration 911: energy = 5.096 kcal/mol Iteration 912: energy = 4.726 kcal/mol Iteration 913: energy = 4.944 kcal/mol Iteration 914: energy = 5.056 kcal/mol Iteration 915: energy = 4.735 kcal/mol Iteration 916: energy = 5.252 kcal/mol Iteration 917: energy = 4.684 kcal/mol Iteration 918: energy = 5.02 kcal/mol Iteration 919: energy = 5.149 kcal/mol Iteration 920: energy = 4.678 kcal/mol Iteration 921: energy = 5.19 kcal/mol Iteration 922: energy = 4.912 kcal/mol Iteration 923: energy = 4.954 kcal/mol Iteration 924: energy = 5.073 kcal/mol Iteration 925: energy = 4.98 kcal/mol Iteration 926: energy = 5.066 kcal/mol Iteration 927: energy = 5.277 kcal/mol Iteration 928: energy = 4.869 kcal/mol Iteration 929: energy = 5.028 kcal/mol Iteration 930: energy = 5.366 kcal/mol Iteration 931: energy = 4.794 kcal/mol Iteration 932: energy = 5.458 kcal/mol Iteration 933: energy = 4.857 kcal/mol Iteration 934: energy = 5.126 kcal/mol Iteration 935: energy = 5.338 kcal/mol Iteration 936: energy = 4.854 kcal/mol Iteration 937: energy = 5.423 kcal/mol Iteration 938: energy = 5.196 kcal/mol Iteration 939: energy = 5.162 kcal/mol Iteration 940: energy = 5.21 kcal/mol Iteration 941: energy = 5.33 kcal/mol Iteration 942: energy = 5.2 kcal/mol Iteration 943: energy = 5.57 kcal/mol Iteration 944: energy = 5.054 kcal/mol Iteration 945: energy = 5.238 kcal/mol Iteration 946: energy = 5.574 kcal/mol Iteration 947: energy = 4.933 kcal/mol Iteration 948: energy = 5.559 kcal/mol Iteration 949: energy = 5.17 kcal/mol Iteration 950: energy = 5.251 kcal/mol Iteration 951: energy = 5.407 kcal/mol Iteration 952: energy = 5.168 kcal/mol Iteration 953: energy = 5.52 kcal/mol Iteration 954: energy = 5.484 kcal/mol Iteration 955: energy = 5.293 kcal/mol Iteration 956: energy = 5.408 kcal/mol Iteration 957: energy = 5.537 kcal/mol Iteration 958: energy = 5.356 kcal/mol Iteration 959: energy = 5.626 kcal/mol Iteration 960: energy = 5.338 kcal/mol Iteration 961: energy = 5.376 kcal/mol Iteration 962: energy = 5.669 kcal/mol Iteration 963: energy = 5.192 kcal/mol Iteration 964: energy = 5.757 kcal/mol Iteration 965: energy = 5.493 kcal/mol Iteration 966: energy = 5.45 kcal/mol Iteration 967: energy = 5.683 kcal/mol Iteration 968: energy = 5.358 kcal/mol Iteration 969: energy = 5.767 kcal/mol Iteration 970: energy = 5.599 kcal/mol Iteration 971: energy = 5.544 kcal/mol Iteration 972: energy = 5.584 kcal/mol Iteration 973: energy = 5.604 kcal/mol Iteration 974: energy = 5.52 kcal/mol Iteration 975: energy = 5.78 kcal/mol Iteration 976: energy = 5.578 kcal/mol Iteration 977: energy = 5.569 kcal/mol Iteration 978: energy = 5.827 kcal/mol Iteration 979: energy = 5.407 kcal/mol Iteration 980: energy = 6.024 kcal/mol Iteration 981: energy = 5.579 kcal/mol Iteration 982: energy = 5.652 kcal/mol Iteration 983: energy = 5.9 kcal/mol Iteration 984: energy = 5.385 kcal/mol Iteration 985: energy = 5.921 kcal/mol Iteration 986: energy = 5.647 kcal/mol Iteration 987: energy = 5.658 kcal/mol Iteration 988: energy = 5.845 kcal/mol Iteration 989: energy = 5.701 kcal/mol Iteration 990: energy = 5.796 kcal/mol Iteration 991: energy = 6.163 kcal/mol Iteration 992: energy = 5.787 kcal/mol Iteration 993: energy = 5.851 kcal/mol Iteration 994: energy = 6.264 kcal/mol Iteration 995: energy = 5.56 kcal/mol Iteration 996: energy = 6.237 kcal/mol Iteration 997: energy = 5.815 kcal/mol Iteration 998: energy = 5.739 kcal/mol Iteration 999: energy = 6.22 kcal/mol Iteration 1000: energy = 5.575 kcal/mol Calculation completed ------------------------------------ |
6楼2011-04-18 13:50:41
7楼2011-04-20 11:05:44