the QM/MM MD project

Marcella Iannuzzi marci... at
Thu Mar 2 10:26:23 UTC 2017


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

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.
> NJ
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list