【求助完成】求一个fortran程序 - 程序语言 - Fortran - 第2页小木虫论坛-学术科研互动平台

11楼2009-05-30 09:30:09

老虎大王

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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+2,VIP+0):谢谢 5-30 11:12

晕死。咋是这样？你把坐标文件发出来好不好。给一个构型就可以，不要忘记给MD胞的尺寸。我处理一下看看。

如果是非晶或液体，原子数也比较少的话，也许一个构型弄不出来RDF的形状。但像你的数据这样离谱，还不至于。可能是哪个地方没有处理好。

赞一下(11人)

12楼2009-05-30 10:27:40

zhangkun7581

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[ Last edited by zhangkun7581 on 2009-5-31 at 14:28 ]

13楼2009-05-31 14:27:48

zhangkun7581

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  -3.49642 5.14374  -0.76904
  -0.97133  -0.24386  -2.17563
3.45660 1.72277 0.67865
1.28578 1.54562 1.72630
0.89651  -5.44859 1.90714
0.84138 1.17701  -0.75133
0.07564  -2.13044 1.66088
1.16068  -3.43389 4.46350
  -1.70929 4.97522 2.54152
  -2.08904 4.09800  -0.73395
0.46259 5.26787 3.69854
  -0.65017 4.16223 0.42675
  -1.05910 3.96847 3.74089
2.26176  -3.75798  -5.52842
  -2.48765 5.16979  -2.00821
  -1.20741 4.22822  -4.99069
  -2.67531 1.85348  -3.93241
  -0.51597 4.55351  -2.43661
1.15798 4.80581  -1.31855
  -1.76297  -4.35672 0.69504
  -1.76394 4.78150  -3.16076
  -0.98604 2.07045  -1.17985
  -0.80504  -4.94013 0.33032
  -3.38069 4.74183 1.29969
4.08958  -5.42867 0.67768
  -0.90151  -5.42519  -1.80166
2.74568  -2.69081  -0.00499
  -0.52170  -4.54850 3.53105
  -3.07568  -3.63381 0.59705
0.96742  -3.86249 0.15764
0.81661  -0.83716  -4.55473
  -3.09626  -2.86182 4.74192
  -4.13692  -0.87299 1.41709
  -1.09879  -3.06250 3.24022
  -1.62356  -1.09169  -5.10705
  -4.82291  -4.97159  -0.90246
0.77588 0.45918  -2.66840
  -1.50158  -2.03961  -2.18438
  -1.68909  -0.86149  -2.90742
1.05730  -2.80467  -3.26556
1.45733  -0.53464  -1.54564
0.27921  -2.01065  -4.04263
2.40834  -3.94935  -1.22252
  -0.03521  -2.75358  -0.65092
  -1.53762  -0.96811 3.18571
1.42153  -5.16045 0.89949
1.32268  -1.12829 4.12097
  -0.45666  -1.55772  -4.99408
  -3.87040  -1.85159 0.18613
  -1.99579 0.36566 3.61388
  -1.88218  -1.12336 4.43823
0.61197  -2.01754 4.41189
1.43033 0.06781 2.92055
2.33511  -2.49957 4.71790
0.29784 1.23785  -4.66374
  -0.66102  -0.49815  -4.05706
  -0.77365 0.34878  -5.27306
  -2.36640  -3.30297  -3.82298
  -2.20081  -0.40571  -1.19401
  -2.30341 0.85743 1.52111
  -1.15297  -0.20346 4.40100
0.98334  -3.01173  -4.77287
0.26494 2.40189  -0.27067
  -5.52995  -1.34066 0.40367
  -2.66534 3.53452 1.31652
0.35583  -0.78681  -0.17670

14楼2009-05-31 14:29:52

zhangkun7581

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引用回帖:

Originally posted by 老虎大王 at 2009-5-30 10:27:
晕死。咋是这样？你把坐标文件发出来好不好。给一个构型就可以，不要忘记给MD胞的尺寸。我处理一下看看。

如果是非晶或液体，原子数也比较少的话，也许一个构型弄不出来RDF的形状。但像你的数据这样离谱，还不 ...

一共五百个原子前125是一种后375是另一种。

呵呵期待中。。。。。

15楼2009-05-31 14:31:44

superdirac

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小木虫(金币+0.5):给个红包，谢谢回帖交流
lei0736(金币+1,VIP+0):谢谢 5-31 16:34

呵呵！不好意思！最近也没怎么关注！　
　　　我觉得　　那本　the art of molecular dynamic simulation 及其附带的程序很好！很多分析用的程序都有模版！　

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我认为，酒一口一口喝，路一步一步走~步子迈大了，喀~容易扯着蛋

16楼2009-05-31 14:42:36

zhangkun7581

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lei0736(金币+0,VIP+0):已经发布请关注 5-31 16:46

引用回帖:

Originally posted by superdirac at 2009-5-31 14:42:
呵呵！不好意思！最近也没怎么关注！　
　　　我觉得　　那本　the art of molecular dynamic simulation 及其附带的程序很好！很多分析用的程序都有模版！　

能传给我吗？我的邮箱是zhangkunone＠163。com

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17楼2009-05-31 16:43:00

老虎大王

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小木虫(金币+0.5):给个红包，谢谢回帖交流
woshilsh(金币+5,VIP+0):老虎大王，常客了，常来哈！高手！ 6-5 14:59

你好。前两天没有注意到你的答复。呵呵。

我试过了，你的数据是可以计算的。你可能是设置上出了问题。请仔细看程序说明，正确设置。
另外，你的原子坐标已经是在－a/2到 a/2之间，请你删除源程序中的
x(j)=x(j)-a
y(j)=y(j)-b
z(j)=z(j)-c
这三句。
不论你用谁的程序，像这样的程序一定要仔细阅读说明，最好能把程序读懂，而不要上去就试。这个程序很容易懂的。你要结合我给出的计算公式。

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18楼2009-06-02 11:16:14

zhangkun7581

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woshilsh(金币+0,VIP+0):问题解决的话，提醒下奖励哪个虫子，谢谢了！方便您以后继续提问 6-5 14:59

当然是老虎兄呵呵

[ Last edited by zhangkun7581 on 2009-6-8 at 14:22 ]

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19楼2009-06-05 14:54:19