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Quantum Guided Molecular Mechanics (Q2MM)

Q2MM is a method for fitting parameters of molecular mechanics force fields. The current implementation, based on a number of Python scripts, uses reference data from quantum mechanical calculations, but addition of other types of data is feasible.¹ The starting point is an existing force field (default: MM3* in MacroModel), where only a subset of the parameters are refined. Q2MM includes specific tools to fit QM transition states as minima in the force field method.²

Contents

1. Introduction
2. Working with GitHub
3. Charges
4. Gradient optimization methods

References

1. Here's reference one
2. Here's reference two