free energy profile calculation
Jie Zhong
dynami... at gmail.com
Tue Nov 8 15:46:55 UTC 2016
Hi all,
I am trying to get familiar with cp2k metadynamics method. I have finished
the calculation.
I was told to use the restart file to plot free energy profile as function
of collective variable. How can I do it?
The restart file has been attached.
Any suggestion is appreciated.
Best
Jie
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161108/d49fcd98/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: bulk-HNCO-1.restart
Type: application/octet-stream
Size: 122484 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20161108/d49fcd98/attachment.obj>
More information about the CP2K-user
mailing list