umbrella sampling using plumed in cp2k

Conrad cjohns... at
Sun Mar 11 06:38:21 UTC 2018

You would need to triple check!

There is an interface.

Activate it with the USE_PLUMED keyword:
Then specify the path to your Plumed input file with PLUMED_INPUT_FILE:

To set up the umbrella sampling, or any kind of free energy method with 
Plumed, you set up your collective variable and sampling method in the 
Plumed input file. 
To do this, consult the Plumed manual:
And the tutorials:

For general Plumed support, consult the Google group:!forum/plumed-users

Best wishes,

On Saturday, 10 March 2018 05:55:11 UTC, Yuke Li wrote:
> I double check. there is no plumed interface for cp2k. 
> 在 2018年3月6日星期二 UTC+8下午12:26:32,Yingchun Zhang写道:
>> plumed can be used to perform US
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