the QM/MM MD project

Marcella Iannuzzi marci... at gmail.com
Thu Mar 2 11:26:23 CET 2017


Hi 

there is no CPMD in cp2k, but there are many examples to run BOMD with 
QMMM. 
You  can find them among the tests and in the tutorials and exercises 
provided on cp2k.org.
regards
Marcella

On Thursday, March 2, 2017 at 10:15:05 AM UTC+1, ning jiang wrote:
>
> 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/20170302/909e93ed/attachment.html>


More information about the CP2K-user mailing list