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★ ★ ★ ★ ★ ken2000e(金币+10): 2010-07-23 10:51:03 雪狼乖乖(金币+5):谢谢 2010-07-23 23:38:29
12
1 CT3 0.262029D+01 0.149266D+01 -0.382078D+01
2 C 0.996981D+00 0.379800D+01 -0.538067D+01
3 NH1 -0.295344D+01 0.424441D-01 0.322636D+00
4 CT3 0.600637D+01 -0.199041D+01 -0.201979D+01
5 O -0.743224D+01 0.639766D+01 0.138358D+01
6 HA 0.173613D+01 0.367747D+01 0.180435D+02
7 HA -0.286980D+01 0.176521D+02 0.220348D+02
8 HA -0.116399D+01 -0.133408D+02 0.671972D+01
9 H -0.215998D+02 0.370360D+01 -0.551342D+00
10 HA -0.223319D+02 0.623712D+01 0.756902D+01
11 HA 0.943981D+01 -0.629096D+01 -0.232701D+01
12 HA -0.134840D+02 -0.996478D+01 0.224331D+02
这个就是速度文件*.vel的内容,虽然tinker相比其他的模拟软件比较好学,但是还是需要多多花心思的.我还是建议,不是模拟计算组的人不要盲目学习,因为这个不是那么好上手的.(如果你不懂原理的话).还是用用MS等商业软件,界面操作容易点
[ Last edited by yzhhlq_1983 on 2010-7-23 at 10:22 ] |
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