Here you will find a list of softwares we have developed or participated in the development, including force field implementations

PBEE - Protein Binding Energy Estimator

A machine-learning based package to calculate the absolute binding free energy of protein-protein interactions. A Google Colab version is also available.

Rotational Profiler

A software to calculate classical dihedral potentials from quantum mechanical profiles

NWChem

A high performance complete computational chemistry package

SuAVE

A software that calculates the effect of curvature of chemical interfaces

GROMOS

A software for classical biomolecular simulation