|||
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.
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-9-12 07:14
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社