PMID- 28764380
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180607
LR  - 20180607
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 147
IP  - 4
DP  - 2017 Jul 28
TI  - Extending the range and physical accuracy of coarse-grained models: Order 
      parameter dependent interactions.
PG  - 044113
LID - 10.1063/1.4995946 [doi]
AB  - Order parameters (i.e., collective variables) are often used to describe the 
      behavior of systems as they capture different features of the free energy 
      surface. Yet, most coarse-grained (CG) models only employ two- or three-body 
      non-bonded interactions between the CG particles. In situations where these 
      interactions are insufficient for the CG model to reproduce the structural 
      distributions of the underlying fine-grained (FG) model, additional interactions 
      must be included. In this paper, we introduce an approach to expand the basis 
      sets available in the multiscale coarse-graining (MS-CG) methodology by including 
      order parameters. Then, we investigate the ability of an additive local order 
      parameter (e.g., density) and an additive global order parameter (i.e., distance 
      from a hard wall) to improve the description of CG models in interfacial systems. 
      Specifically, we study methanol liquid-vapor coexistence, acetonitrile 
      liquid-vapor coexistence, and acetonitrile liquid confined by hard-wall plates, 
      all using single site CG models. We find that the use of order parameters 
      dramatically improves the reproduction of structural properties of interfacial CG 
      systems relative to the FG reference as compared with pairwise CG interactions 
      alone.
FAU - Wagner, Jacob W
AU  - Wagner JW
AUID- ORCID: 0000000171941279
AD  - Department of Chemistry, James Franck Institute, and Institute for Biophysical 
      Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
FAU - Dannenhoffer-Lafage, Thomas
AU  - Dannenhoffer-Lafage T
AD  - Department of Chemistry, James Franck Institute, and Institute for Biophysical 
      Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
FAU - Jin, Jaehyeok
AU  - Jin J
AD  - Department of Chemistry, James Franck Institute, and Institute for Biophysical 
      Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
FAU - Voth, Gregory A
AU  - Voth GA
AUID- ORCID: 0000000232676748
AD  - Department of Chemistry, James Franck Institute, and Institute for Biophysical 
      Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2017/08/03 06:00
MHDA- 2017/08/03 06:01
CRDT- 2017/08/03 06:00
PHST- 2017/08/03 06:00 [entrez]
PHST- 2017/08/03 06:00 [pubmed]
PHST- 2017/08/03 06:01 [medline]
AID - 10.1063/1.4995946 [doi]
PST - ppublish
SO  - J Chem Phys. 2017 Jul 28;147(4):044113. doi: 10.1063/1.4995946.