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

Allow "online analysis" mode to produce a true online analysis of the total free energy of binding #206

Open
jchodera opened this issue Jan 23, 2015 · 1 comment
Open

Allow "online analysis" mode to produce a true online analysis of the total free energy of binding #206

jchodera opened this issue Jan 23, 2015 · 1 comment
Milestone
icebox

Comments

@jchodera
Copy link
Member

We also probably want to come up with some way to integrate information from solvent and complex calculations to provide true "online" estimates of the total free energy of binding, since the estimates provided here are only for the thermodynamic leg currently being simulated. The current state of things is much less useful than having the user simply run yank analyze in a separate terminal as the simulation is running.
@jchodera jchodera added this to the icebox milestone Jun 7, 2016
@Lnaden
Copy link
Contributor

Lnaden commented Nov 8, 2016

In general we will want better online analysis/reporting. Moving to post 1.0

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
icebox
Development

No branches or pull requests
2 participants
@jchodera @Lnaden