Coarse-grained conformational surface hopping: Methodology and transferability.
J Chem Phys
; 153(21): 214110, 2020 Dec 07.
Article
em En
| MEDLINE
| ID: mdl-33291905
ABSTRACT
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a reduced level. The SH scheme couples distinct conformational basins (states), each described by its own force field (surface), resulting in a significant improvement of the approximation to the many-body potential of mean force [T. Bereau and J. F. Rudzinski, Phys. Rev. Lett. 121, 256002 (2018)]. The present study first describes CG SH in more detail, through both a toy model and a three-bead model of hexane. We further extend the methodology to non-bonded interactions and report its impact on liquid properties. Finally, we investigate the transferability of the surfaces to distinct systems and thermodynamic state points, through a simple tuning of the state probabilities. In particular, applications to variations in temperature and chemical composition show good agreement with reference atomistic calculations, introducing a promising "weak-transferability regime," where CG force fields can be shared across thermodynamic and chemical neighborhoods.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2020
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Article