Software

Easy MD Analysis (EMDA)

Easy MD Analysis (EMDA) is a Python package based on MDAnalysis created with the aim of providing an easy, yet powerful way to perform analysis of MD simulations.

If you want to use it, click here.

RCBS.py

RCBS.py (Reactivity of Chemical and Biochemical Systems) is a Python package that contains several scripts, functions and classes that simplify the analysis of chemical and biochemical simulations. It is built on top of MDAnalysis package.

If you want to use it, click here.

AMBER parameters

Repository for placing parameters and charges files (frcmod and mol2) of substrates used in our lab. All available files are distributed into folders depending on if they correspond to an enzyme, substrate or the combination of both from a docking simulation.

If you want to use it, click here.