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Search results for python replica exchange

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4 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

Remd_analysis ⭐ 6

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

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