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关于热浴:
以LJ系统为例,讲了各种热浴的表现:
https://mp.weixin.qq.com/s/Bl7OhuNNXTnHxsf3xn67dA
我计算过一个多肽的例子:
对protein G的seqC(序列YDDATKTF in PDB ID 2GB1, capped with ACE and NAC)分别用Berendsen和Nose-Hoover热浴模拟,在opls-aa力场下:
充分说明Berendsen热浴不适合production run.
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