apallath/INDUSAnalysis
Python package to analyze molecular simulation data generated using GROMACS-INDUS.
PythonMIT
Issues
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- 0
Fix to TimeSeries labeling
#18 opened by apallath - 0
- 0
Implement sec/tert contact analysis
#16 opened by apallath - 0
Improved dynamic visualization with PCA
#15 opened by apallath - 0
Add P-denaturation submodule
#14 opened by apallath - 0
Cython optimization for slow contacts calculation and waters calculation functions
#10 opened by apallath - 0
Add bootstrap error estimation
#12 opened by apallath - 1
RMSF calculation
#13 opened by apallath - 0
Reweighting
#11 opened by apallath - 0
Add private scripts
#9 opened by apallath - 0
Use pandas and HDF5 [major code update]
#8 opened by apallath - 0
Rename package to INDUSAnalysis
#7 opened by apallath - 0
Fix git CI test fail
#5 opened by apallath - 0
- 0
Cython for performance improvements
#4 opened by apallath - 0
Incorrect side-chain atom selection string when using TPR files as structure file inputs
#1 opened by apallath - 0
- 0
Add progress bars for all verbose outputs
#3 opened by apallath