Parameterization of Coarse-Grained Molecular Interactions through Potential of Mean Force Calculations and Cluster Expansion Techniques

Parameterization of Coarse-Grained Molecular Interactions through Potential of Mean Force Calculations and Cluster Expansion Techniques

We present a systematic coarse-graining (CG) strategy for many particle molecular systems based on cluster expansion techniques. We construct a hierarchy of coarse-grained Hamiltonians with interaction potentials consisting of two, three and higher body interactions. In this way, the suggested model...

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Bibliographic Details
Main Authors: Anastasios Tsourtis, Vagelis Harmandaris, Dimitrios Tsagkarogiannis
Format: Article
Language:English
Published: MDPI AG 2017-08-01
Series:Entropy
Subjects:
cluster expansions
PMF calculations
systematic coarse-graining
three-body effective potential
Online Access:https://www.mdpi.com/1099-4300/19/8/395

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