Originally posted by ouczhouyi at 2010-12-01 20:52:03:

如果我做的是水在cnt中的MD，要控制水的密度，如何实现。再如果不控制密度，要做出密度与其他量的坐标图，如管子半径、温度，又该如何实现。问题有点多啊，麻烦您了，谢谢

Originally posted by gzgzgz at 2010-12-02 01:25:17:
水和cnt模拟我没做过，专家诊断里的bay是专家，莫要舍近求远。

Originally posted by gzgzgz at 2010-12-02 01:22:58:
Av=6.02*1E-23
MW =  molecular weight, for example:  CH4 = 16 g/Mol
No. of molecules in 0.001 g = (0.001*Av/MW)
1mL = (0.01*1E10)^3 = 1E-24 Ang^3
n = (0.001*Av/MW) / (1E-24) = (1E21*Av/MW)   

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