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5 search results found

Openmmtools ⭐ 214

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

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.

Ensemble_md ⭐ 9

A python package for performing GROMACS simulation ensembles

Variance_reduced_replica_exchange_sgmcmc ⭐ 6

Variance reduction in energy estimators accelerates the exponential convergence in deep learning (ICLR'21)

Remd_analysis ⭐ 6

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

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1-5 of 5 search results

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