A collection of Nerual Network Models for chemistry

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms

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.

Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.

MM code for QM people