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Darian Yang's Projects

ff15ipq-19f icon ff15ipq-19f

Scripts and files associated with 19F ff15ipq parameter derivation and validation.

fluorelax icon fluorelax

Calculate relaxation rates of fluorinated biomolecules

gamd-plot icon gamd-plot

Additional plotting options for reweighted GaMD simulation data.

msm_we icon msm_we

History-augmented Markov analysis of weighted ensemble trajectories.

paramagpy icon paramagpy

Calculating paramagnetic NMR effects in proteins

wedap icon wedap

Weighted Ensemble Data Analysis and Plotting

weer icon weer

Weighted Ensemble with Ensemble Refinement

wekap icon wekap

weighted ensemble kinetics analysis and plotting

westpa icon westpa

WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis

wetree icon wetree

resampling tree visualization for westpa h5 files

wevo icon wevo

Testing of a WESTPA based REVO implementation

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