A computationally efficient subspace harmonic relaxation algorithm for coarse-graining of molecular systems with nearly exact thermodynamic consistency.

In a recent paper [Pimentel and Mandelshtam, J. Chem. Phys. 162, 214101 (2025)], a novel approach for the rigidification of a molecular cluster was proposed, in which, starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the…

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