apallath / INDUSAnalysis

Python package to analyze molecular simulation data generated using GROMACS-INDUS.

https://apallath.github.io/INDUSAnalysis/

apallath/INDUSAnalysis Issues

Update order parameter computations to accommodate PBC crossing
Updated 2 years ago
Fix to TimeSeries labeling
Updated 2 years ago
Implement WHAM-based phi_i_star analysis in ensemble.proteins.dewetting
Updated 2 years ago
Implement sec/tert contact analysis
Updated 2 years ago
Improved dynamic visualization with PCA
Updated 3 years ago
Add P-denaturation submodule
Closed 3 years ago
RMSF calculation
Closed 3 years ago1
Add bootstrap error estimation
Closed 3 years ago
Reweighting
Closed 4 years ago
Cython optimization for slow contacts calculation and waters calculation functions
Closed 3 years ago
Add private scripts
Closed 4 years ago
Use pandas and HDF5 [major code update]
Closed 4 years ago
Rename package to INDUSAnalysis
Closed 4 years ago
Wrong heat map output - realign, test for replot
Closed 4 years ago
Fix git CI test fail
Closed 4 years ago
Cython for performance improvements
Closed 4 years ago
Add progress bars for all verbose outputs
Closed 4 years ago
Save comprehensive contact matrix with contact matrix at each timestep
Closed 4 years ago
Incorrect side-chain atom selection string when using TPR files as structure file inputs
Closed 4 years ago