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Oxford

Wei-Tse Hsu

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@weitse-hsu

Postdoctoral researcher in @bigginlab at University of Oxford. Keen on computational chemistry, biophysics, machine learning, and education.

boltzmann_generators. A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Boulder

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enhanced_sampling_tutorials. A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling methods using GROMACS

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ensemble_md. A python package for performing GROMACS simulation ensembles

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REMD_analysis. A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations

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alchemical_metadynamics. A repository for maintaining the simulation files and analysis codes for the JCTC paper of alchemical metadynamics

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AEV-PLIG-refined. A refined version of the AEV-PLIG scoring function

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alchemical_metadynamics_tutorial. Jupyter Notebook

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metadynamics_toolkit. Python

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EXE_analysis. A repository for the development of data analysis tools for expanded ensemble (EXE) simulations

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sampling_visuals. Python

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CompPhys. This is a repository for the class PHYS-7810: Computational Statistical Physics at CU Boulder that includes jupyter notebooks of tutorials and homework.

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sampling_simulator. A python package for simulating sampling behaviors of enhanced sampling simulations

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Alchemistry_toolkits. Python

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MetaD_EXE_TestSys. A repository for the test systems for the development of alchemical metadynamics

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advanced_sampling. A repository for developing simple data analysis methods and illustration of advanced sampling methods used in MD simulations

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deep_learning_projects. Jupyter Notebook

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