advanced-sampling-methods

Here are 4 public repositories matching this topic...

wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles

python parallel-computing molecular-dynamics statistical-mechanics drug-design expanded-ensembles free-energy-calculations replica-exchange advanced-sampling-methods protein-simulations

Updated Nov 5, 2024
Python

wehs7661 / REMD_analysis

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

molecular-dynamics gromacs alchemical-free-energy-calculations mbar free-energy-calculations replica-exchange advanced-sampling-methods

Updated Feb 20, 2023
Python

wehs7661 / enhanced_sampling_tutorials

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

molecular-dynamics tutorials statistical-mechanics gromacs metadynamics umbrella-sampling expanded-ensembles free-energy-calculations replica-exchange advanced-sampling-methods

Updated Sep 26, 2024
Jupyter Notebook

wehs7661 / EXE_analysis

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

molecular-dynamics alchemical-free-energy-calculations expanded-ensembles advanced-sampling-methods

Updated Jul 20, 2022
Python

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advanced-sampling-methods

Here are 4 public repositories matching this topic...

wehs7661 / ensemble_md

wehs7661 / REMD_analysis

wehs7661 / enhanced_sampling_tutorials

wehs7661 / EXE_analysis

Improve this page

Add this topic to your repo