gromos

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rinikerlab / reeds

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.

python workflow hpc drug-design enhanced-sampling eds free-energy-calculations replica-exchange gromos

Updated Feb 18, 2024
Python

rinikerlab / PyGromosTools

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This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.

python api wrapper simulation molecular-dynamics computational-chemistry rdkit md energy-minimization openforcefield stochastic-dynamics gromos protein-simulations

Updated Oct 17, 2023
Python

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