the QM/MM MD project

William Tao ywta... at gmail.com
Thu Mar 2 15:12:27 UTC 2017


Also in the "tests" folder, there are some examples.

在 2017年3月2日星期四 UTC-6上午3:15:05,ning jiang写道:
>
> Dear ALL
>
> Some people know how to do QM/MM MD in cp2k ? I know that the CPMD can do 
> CPMD/MM calculation, but there is not clear example input for it.
>
> THANKS 
>
> NJ
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170302/d17c8a8a/attachment.htm>


More information about the CP2K-user mailing list