apallath / WHAM

Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-consistent iteration approaches.

https://apallath.github.io/WHAM/

apallath/WHAM Issues

Examples
Updated 2 years ago
Add 'fast' option for 2D binning in binless.Calc1D
Closed 2 years ago1
Profiling and optimization
Updated 2 years ago2
Tests for serialization
Closed 2 years ago1
Migrate NLL and grad NLL workers to C/C++ extensions.
Closed 3 years ago1
2D binless WHAM
Closed 3 years ago1
Initial guess for log-likelihood maximization approach
Updated 3 years ago1
WHAM error implementation
Closed 3 years ago
Rewrite tests to match API changes.
Closed 3 years ago
Tests for bootstrapping
Updated 4 years ago
Restart self-consistent WHAM from saved g_i?
Closed 4 years ago
Fix function import styles for umbrella potentials for consistency with Google style
Closed 4 years ago
Minor fixes
Closed 4 years ago
Minor feature enhancements
Closed 4 years ago
Minor fixe
Closed 4 years ago
Minor fixes
Closed 4 years ago
Add GitHub actions integration tests
Closed 4 years ago
Log-likelihood WHAM won't optimize on protein dewetting dataset.
Closed 4 years ago1
Output individual window biased free energies
Closed 4 years ago1
Optimization issues with log-likelihood maximization approach
Closed 4 years ago1