Free energy difference as a function of time #423
Unanswered
pallavsen007
asked this question in
Q&A
Replies: 3 comments
-
|
Does this help? https://alchemlyb.readthedocs.io/en/latest/convergence.html |
Beta Was this translation helpful? Give feedback.
0 replies
-
|
I do not get what I am plotting for first |
Beta Was this translation helpful? Give feedback.
0 replies
-
|
what is the difference between plotting probability distributions of potential energy and this |
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.
Uh oh!
There was an error while loading. Please reload this page.
-
Time (ps) Forward (kJ/mol) Time (ps) Reverse (kJ/mol)
50.0 28.558 +- 1.766 0.0 20.017 +- 0.608
100.0 23.895 +- 1.474 50.0 19.122 +- 0.645
150.0 21.008 +- 1.144 100.0 19.478 +- 0.675
200.0 20.907 +- 0.991 150.0 19.671 +- 0.732
250.0 20.431 +- 0.877 200.0 19.919 +- 0.781
300.0 20.385 +- 0.789 250.0 20.333 +- 0.877
350.0 19.907 +- 0.731 300.0 20.232 +- 1.013
400.0 20.133 +- 0.684 350.0 20.306 +- 1.189
450.0 20.475 +- 0.641 400.0 19.996 +- 1.460
500.0 20.017 +- 0.608 450.0 17.342 +- 1.932
Data from samples provided in alchemical-analysis repo
My question is If i am using BAR and have various windows of same lengths how do I get a similar output?
Beta Was this translation helpful? Give feedback.
All reactions