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8 search results found

Mlcolvar ⭐ 69

A unified framework for machine learning collective variables for enhanced sampling simulations

Weighted Ensemble simulation framework in Python

Python Suite for Advanced General Ensemble Simulations

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.

Vde_metadynamics ⭐ 20

Enhanced protein mutational sampling using time-lagged variational autoencoders

Unified Free Energy Dynamics (UFED) simulations with OpenMM

asyncmd is a library to write concurrent code for setup, run and analysis of molecular dynamics simulations using pythons async/await synthax.

Useful Collective Variables for OpenMM

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