umbrella sampling using plumed in cp2k

[Yuke Li]

Dear all,

We can do metadynamics using plumed in cp2k.

How about umbrella sampling? In the cp2k online manual,

there is nothing about the umbrella sampling.

Best

Li Yuke

[Yingchun Zhang]

plumed can be used to perform US

[Yuke Li]

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：

[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

[Luiz Fernando Lopes Oliveira]

Obviously, life isn't that easy.

You have to compile Plumed and link it with CP2K. 

https://www.cp2k.org/howto:install_with_plumed