Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Store collective variables in NetCDF file #4

Open
jchodera opened this issue Aug 14, 2018 · 0 comments
Open

Store collective variables in NetCDF file #4

jchodera opened this issue Aug 14, 2018 · 0 comments

Comments

@jchodera
Copy link
Member

It will be easier to compute PMFs with various smoothing schemes if we can store the collective variables (r_parallel, r_perpindicular) in the NetCDF storage file each iteration.

This may come for free once we upgrade to the new collective variable storage scheme in YANK:
choderalab/yank#1036
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@jchodera