2020

Coarse Graining Molecular Dynamics with Graph Neural Networks

Husic, Brooke E., Charron, Nicholas E., Lemm, Dominik et al.

Understand

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution.

However, a coarse graining model must be formulated such that the conclusions we draw from it are consistent with the conclusions we would draw from a model at a finer level of detail.
It has been proven that a force matching scheme defines a thermodynamically consistent coarse-grained model for an atomistic system in the variational limit.
Wang et al.

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