Skip to content

How can I pass some variable values ​​to plumed when I am using enhanced sampling? #1218

Answered by Manyi-Yang
chunweizhu asked this question in Q&A
Discussion options

You must be logged in to vote

If I understood correctly, your CV depends on your initial configuration of con.lmp input. In this situation, You can do it with the plumed.dat template file. In this template file, you set the CV as a variable. Before doing the DP-GEN calculation, you calculate the CV in advance for each con.lmp file. Then set up "exploration" part in the param.json, In each "stages", you can specify a different con.lmp file and CV values by using "conf_idx" and "revisions" keywords.

Replies: 1 comment 1 reply

Comment options

You must be logged in to vote
1 reply
@chunweizhu
Comment options

Answer selected by chunweizhu
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Category
Q&A
Labels
None yet
2 participants