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fcg200808金蟲 (初入文壇)
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[求助]
MS 系綜平均 分子動力學
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| 用分子動力學計算體系的熱力學性質(zhì)時,大多數(shù)用熱力學積分的方法。而這個方法需要算系綜平均,我看了很久弄不明白系綜平均到底是什么?另外在MS中可以計算系綜平均嗎?請各位大俠指導。只要問題解決我可以多送點金幣,希望大家?guī)兔Α? |
MD分子動力學 |

木蟲 (正式寫手)
木蟲 (著名寫手)
| An ensemble (系綜) is a set of molecules/particles under certain environments (N,V,E,P,T,etc). Each molecules has certain thermodynamic quantities under that environment. As you can imagine, those individual molecule may or may not have the same thermodynamic quantities as the collision is there. So there will be a fluctuation in that thermodynamic quantity and you need to averaged out the fluctuation to get the macroscopic quantity. |

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