Metadynamics - what is "kpush" exactly? #1094
johnwkeller54
started this conversation in
General
Replies: 1 comment
-
|
Hi @johnwkeller54, did you ever find out what kpush is? I am struggling with a similar problem when running metadynamics. The xcontrol.7.adoc lists kpush as 'scaling factor for rmsd criteria can be positive and negative'. |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
If two atoms are listed, does a "kpush=0.02" statement push atoms together, or pull them apart? Also, the examples show kpush values of either 0.02 or 1.0. What is the effect of different values (e.g., larger = stronger push?)
Beta Was this translation helpful? Give feedback.
All reactions