How can I pass some variable values to plumed when I am using enhanced sampling? #1218
-
Background: |
Beta Was this translation helpful? Give feedback.
Replies: 1 comment 1 reply
-
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. |
Beta Was this translation helpful? Give feedback.
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.