Essex Research Group

Computational Simulation of Biomolecular Systems


The group's github page can be found at Below is a list of the software that has been developed and published by the group.


  • OpenMMSLICER (Sequential LIgand Conformational ExplorerR) is a Python library which uses OpenMM to perform sequential Monte Carlo (SMC) simulations
  • Github:
  • Install OpenMMSLICER either via the github repo above or using pip: pip install openmmslicer. OpenMM and OpenMMTools are required.


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




  • 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:
  • For full documentation and instructions on how to install, please click here