[CP2K-user] [CP2K:17318] WALL for Metadynamics in CP2K
Meili Liu
meililiu1024 at gmail.com
Fri Jul 15 03:07:12 UTC 2022
Dear CP2K users,
I want to check one point with you. I read section WALL in CP2K. This
section is used to control the activation of walls on COLVAR during a
metadynamic run. So when I used x-axis as CV1 and y-axis as CV2, could I
achieve to add a WALL for z-axis (z-axis is not CV in current metadynamics
run.)?
----------------------------------------------------------------------------------------------------------------------------------------
Section WALL
<https://manual.cp2k.org/trunk/index.html#CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/METAVAR/WALL.html>
- *Controls the activation of walls on COLVAR during a metadynamic run.*
[Edit on GitHub
<https://github.com/cp2k/cp2k/blob/master/src/input_cp2k_free_energy.F#L683>
]
----------------------------------------------------------------------------------------------------------------------------------------
Many thanks in advance!
Best,
Meili
University of Miami
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a458d814-ad34-4202-9c36-a32283882963n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220714/ab287684/attachment-0001.htm>
More information about the CP2K-user
mailing list