PMID- 24089718
OWN - NLM
STAT- MEDLINE
DCOM- 20140425
LR  - 20131004
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 139
IP  - 12
DP  - 2013 Sep 28
TI  - Fitting coarse-grained distribution functions through an iterative force-matching 
      method.
PG  - 121906
LID - 10.1063/1.4811667 [doi]
AB  - An iterative coarse-graining method is developed for systematically converting an 
      atomistic force field to a model at lower resolution that is able to accurately 
      reproduce the distribution functions defined in the coarse-grained potential. The 
      method starts from the multiscale coarse-graining (MS-CG) approach, and it 
      iteratively refines the distribution functions using repeated applications of the 
      MS-CG algorithm. It is justified on the basis of the force matching normal 
      equation, which can be considered a discrete form of the Yvon-Born-Green equation 
      in liquid state theory. Numerical results for molecular systems involving 
      pairwise nonbonded and three-body bonded interactions are obtained, and 
      comparison with other approaches in literature is provided.
FAU - Lu, Lanyuan
AU  - Lu L
AD  - Department of Chemistry, James Franck Institute, Institute for Biophysical 
      Dynamics, and Computation Institute, University of Chicago, 5735 S. Ellis Ave., 
      Chicago, Illinois 60637, USA.
FAU - Dama, James F
AU  - Dama JF
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  - 0 (Hexanes)
RN  - 059QF0KO0R (Water)
RN  - Y4S76JWI15 (Methanol)
SB  - IM
MH  - *Algorithms
MH  - Hexanes/*chemistry
MH  - Methanol/*chemistry
MH  - *Molecular Dynamics Simulation
MH  - Water/*chemistry
EDAT- 2013/10/05 06:00
MHDA- 2014/04/26 06:00
CRDT- 2013/10/05 06:00
PHST- 2013/10/05 06:00 [entrez]
PHST- 2013/10/05 06:00 [pubmed]
PHST- 2014/04/26 06:00 [medline]
AID - 10.1063/1.4811667 [doi]
PST - ppublish
SO  - J Chem Phys. 2013 Sep 28;139(12):121906. doi: 10.1063/1.4811667.