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nlwxp

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[交流] 【求助】chem 3D 软件功能完整版奖金币200

chem 3D软件的功能完整版，

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1楼2011-04-05 21:32:24

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heyo_123

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Originally posted by nlwxp at 2011-04-05 21:32:24:
chem 3D软件的功能完整版，

装个Chemoffice不就行了？

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2楼2011-04-06 09:47:34

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nlwxp

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Originally posted by heyo_123 at 2011-04-06 09:47:34:
装个Chemoffice不就行了？

功能不全，不能FFMM94计算

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3楼2011-04-06 15:17:46

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fakeyousb

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小木虫(金币+0.5):给个红包，谢谢回帖

不会吧，chemoffice 12 有license也不行，告诉我要如何做，我测试看看。可以的话给你license

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4楼2011-04-18 13:44:16

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fakeyousb

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谁说不可以，给我200金币，我给你license

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5楼2011-04-18 13:48:59

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fakeyousb

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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
------------------------------------

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6楼2011-04-18 13:50:41

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