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

jts2t... at gmail.com jts2t... at gmail.com
Thu Aug 10 03:09:01 UTC 2017

Ok ! I will look up the example in the package.

在 2017年8月8日星期二 UTC+8下午9:31:59,Noam写道:
> > On Aug 8, 2017, at 9:07 AM, jts2... at gmail.com <javascript:> 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

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