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gromos

Here are 3 public repositories matching this topic...

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

PyGromosTools

rinikerlab / PyGromosTools

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

UA-memb-tutorial

recombinatrix / UA-memb-tutorial

A gromacs tutorial for creating a gromos54A7 simulation system of a protein in a simple membrane

chemistry molecular-dynamics computational-chemistry gromacs membrane-proteins gromos

Updated Aug 14, 2024
Shell

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