Abstract
Using the probabilistic language of conditional expectations, we reformulate the force matching method for coarse-graining of molecular systems as a projection onto spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to systematically construct a local mean force and to optimally approximate the potential of mean force through force matching. We introduce a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (e.g., reaction coordinates, end-to-end length of chains). Furthermore, we study the equivalence of force matching with relative entropy minimization which we derive for general non-linear coarse graining maps. We present in detail the generalized force matching condition through applications to specific examples in molecular systems.
Original language | English (US) |
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Article number | 084105 |
Journal | JOURNAL OF CHEMICAL PHYSICS |
Volume | 143 |
Issue number | 8 |
DOIs | |
State | Published - Aug 28 2015 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2015 AIP Publishing LLC.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry