gromos

There are 0 repository under gromos 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.

  drug-designfree-energy-calculationsgromospythonhpcreplica-exchangeenhanced-samplingedsworkflow
  Language:Python 29
• 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.

  mdmolecular-dynamicsapiwrappersimulationgromospythonstochastic-dynamicsenergy-minimizationcomputational-chemistryprotein-simulationsrdkitopenforcefield
  Language:Python 16
• UA-memb-tutorial

  recombinatrix / UA-memb-tutorial

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

  chemistrycomputational-chemistrygromacsgromosmembrane-proteinsmolecular-dynamics
  Language:Shell 0