求助关于gromacs使用drude力场加polarization问题

lqhenwunai

请问在gromacs中使用drude力场的时候，是不是应该在top文件里加上polarization？
http://manual.gromacs.org/curren ... hlight=polarization


另外我问作者：
I notice that in the manual there is a section named “polarization”. And it seems to me that this part is “well supported” in Gromacs with the Drude force field. I wonder, except the domain decomposition and NBTHOLE, is there any other functionality not working?  i.e. I want to run an NVT calculation under periodic electric field. Will the Gromacs 2020.2 work?

作者回复：
What is described in the manual has nothing to do with our algorithms or force field. As far as I know, what is supported in GROMACS officially was only ever validated on simple water modes nearly 20 years ago.

没有看懂作者是什么意思。

s99r

楼主您好，请问您是怎么在GROMACS中实现Drude力场的呢？