expanded-ensembles

Here are 5 public repositories matching this topic...

choderalab / perses

Experiments with expanded ensembles to explore chemical space

python simulation molecular-dynamics openmm molecular-design free-energy-perturbation expanded-ensembles relative-free-energy

Updated Dec 19, 2023
Python

wehs7661 / ensemble_md

Star

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 21, 2024
Python

wehs7661 / enhanced_sampling_tutorials

Star

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

Star

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

wehs7661 / MetaD_EXE_TestSys

Star

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

molecular-dynamics-simulation metadynamics alchemical-free-energy-calculations expanded-ensembles

Updated Feb 26, 2023
Python

Improve this page

Add a description, image, and links to the expanded-ensembles topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the expanded-ensembles topic, visit your repo's landing page and select "manage topics."

Learn more

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

expanded-ensembles

Here are 5 public repositories matching this topic...

choderalab / perses

wehs7661 / ensemble_md

wehs7661 / enhanced_sampling_tutorials

wehs7661 / EXE_analysis

wehs7661 / MetaD_EXE_TestSys

Improve this page

Add this topic to your repo