OpenFreeEnergy / OpenFreeEnergy/openfe_analysis
FE convergence
Open
@IAlibay is already working on this.
Since Aug 11, 2023.
- Dominant language
- Python
- Stars
- 20
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
Type
FE Calculation check
Question
Is the simulation approach converged? (from sim perspective)
How
Stationary result for a given time
Tool
PyMBAR
Publications
A Simple Method for Automated Equilibration Detection in Molecular Simulations | Journal of Chemical Theory and Computation (acs.org)
Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Assessment
This issue has not been assessed yet.