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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.
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