Essex Research Group

Computational Simulation of Biomolecular Systems

Software

The group's github page can be found at https://github.com/essex-lab/. Below is a list of the software that has been developed and published by the group.

ParaMol

  • Python library to ease the process of force field parametrization of molecules
  • Github: https://github.com/JMorado/ParaMol
  • Install ParaMol and its dependencies via conda: conda install paramol -c jmorado -c ambermd -c conda-forge -c omnia -c rdkit -c anaconda

grand

ProtoCaller

ProtoMS

  • Complete Monte Carlo biomolecular simulation program
  • Allows for the calculation of relative and absolute binding free energies and water placement using GCMC and JAWS methodology
  • Github: https://github.com/essex-lab/ProtoMS
  • For full documentation and instructions on how to install, please click here

PyCGTOOL