umbrella sampling using plumed in cp2k

[Conrad]

You would need to triple check!

There is an interface.

Activate it with the USE_PLUMED keyword:
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html#list_USE_PLUMED
Then specify the path to your Plumed input file with PLUMED_INPUT_FILE:
https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/FREE_ENERGY/METADYN.html#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:
https://plumed.github.io/doc-v2.4/user-doc/html/index.html
And the tutorials:
https://plumed.github.io/doc-v2.4/user-doc/html/tutorials.html

For general Plumed support, consult the Google group:
https://groups.google.com/forum/#!forum/plumed-users


Best wishes,
Conrad

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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180310/cff55f0d/attachment.htm>