PMID- 16223273
OWN - NLM
STAT- MEDLINE
DCOM- 20070724
LR  - 20131121
IS  - 0021-9606 (Print)
IS  - 0021-9606 (Linking)
VI  - 123
IP  - 13
DP  - 2005 Oct 1
TI  - Multiscale coarse graining of liquid-state systems.
PG  - 134105
AB  - A methodology is described to systematically derive coarse-grained (CG) force 
      fields for molecular liquids from the underlying atomistic-scale forces. The 
      coarse graining of an interparticle force field is accomplished by the 
      application of a force-matching method to the trajectories and forces obtained 
      from the atomistic trajectory and force data for the CG sites of the targeted 
      system. The CG sites can be associated with the centers of mass of atomic groups 
      because of the simplicity in the evaluation of forces acting on these sites from 
      the atomistic data. The resulting system is called a multiscale coarse-grained 
      (MS-CG) representation. The MS-CG method for liquids is applied here to water and 
      methanol. For both liquids one-site and two-site CG representations without an 
      explicit treatment of the long-ranged electrostatics have been derived. In 
      addition, for water a two-site model having the explicit long-ranged 
      electrostatics has been developed. To improve the thermodynamic properties (e.g., 
      pressure and density) for the MS-CG models, the constraint for the instantaneous 
      virial was included into the force-match procedure. The performance of the 
      resulting models was evaluated against the underlying atomistic simulations and 
      experiment. In contrast with existing approaches for coarse graining of liquid 
      systems, the MS-CG approach is general, relies only on the interatomic 
      interactions in the reference atomistic system.
FAU - Izvekov, Sergei
AU  - Izvekov S
AD  - Center for Biophysical Modeling and Simulation and Department of Chemistry, 
      University of Utah, Salt Lake City, Utah 84112-0850, USA.
FAU - Voth, Gregory A
AU  - Voth GA
LA  - eng
PT  - Journal Article
PT  - Research Support, U.S. Gov't, Non-P.H.S.
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
RN  - 059QF0KO0R (Water)
RN  - Y4S76JWI15 (Methanol)
SB  - IM
MH  - Computer Simulation
MH  - Methanol/*chemistry
MH  - Models, Chemical
MH  - *Models, Molecular
MH  - Molecular Conformation
MH  - Water/*chemistry
EDAT- 2005/10/15 09:00
MHDA- 2007/07/25 09:00
CRDT- 2005/10/15 09:00
PHST- 2005/10/15 09:00 [pubmed]
PHST- 2007/07/25 09:00 [medline]
PHST- 2005/10/15 09:00 [entrez]
AID - 10.1063/1.2038787 [doi]
PST - ppublish
SO  - J Chem Phys. 2005 Oct 1;123(13):134105. doi: 10.1063/1.2038787.