[CP2K:9295] Re: Printing Charges for all atoms in a QMMM simulation

Noam Bernstein noam.be... at gmail.com
Tue Aug 8 15:31:53 CEST 2017


> On Aug 8, 2017, at 9:07 AM, jts2t... at gmail.com wrote:
> 
> Yeah, I run the simulation of QMMM of the 2016 tutorial, but it is not based on the bf-QMMM. So I want to know the difference between the two methods achieved in CP2K ? Do you specify some different setting to run the bf-QMMM ?

Yes, the FORCE_MIXING section is basically what switches on buffered force mixing. There used to be some example input files distributed with the code. I assume they're still there.

   Noam


More information about the CP2K-user mailing list