safep 0.1.3

Description:

safep 0.1.3

SAFEP
SAFEP-related scripts and tools
These scripts and notebooks are broadly applicable to FEP analysis.
Sample Notebooks:

AlternativeParser_nBAR uses less RAM to read large fepout files. Rarely useful unless each fepout file is extremely large.
BAR_Estimator_Basic: General use FEP analysis. Includes cumulative dG estimates, error estimates, and measures of convergence.
BAR_Estimator_Expanded: Extendend functionality including bootstrapped error estimates, kernel estimation of dL distributions, and more.
Batch_Basic: Like BAR_Estimator_Basic but designed for multiple replicas of the same calculation.

Installation:

Clone this repository
Enter the repository directory
Run pip install .

OR

Run pip install git+https://github.com/BranniganLab/safep.git

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

Share

• Share on Facebook
• Share on Twitter