Kuntal Ghosh

NNP/CG-MM: Embedding of All-Atom Neural Network Potentials into a Coarse-Grained Molecular Mechanics Environment

This work proposes a method called NNP/CG-MM, in which an all-atom NN force field is systematically embedded into a coarse-grained molecular mechanics environment (CG-MM), which involves constructing a simplified representation of a larger fine-grained system with the goal of significantly accelerating computations while maintaining the accuracy of the FG system when projected onto the CG variable distributions.