PMID- 22612087
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20120925
LR  - 20120522
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 136
IP  - 19
DP  - 2012 May 21
TI  - The multiscale coarse-graining method. IX. A general method for construction of 
      three body coarse-grained force fields.
PG  - 194114
LID - 10.1063/1.4705417 [doi]
AB  - The multiscale coarse-graining (MS-CG) method is a method for constructing a 
      coarse-grained (CG) model of a system using data obtained from molecular dynamics 
      simulations of the corresponding atomically detailed model. The formal 
      statistical mechanical derivation of the method shows that the potential energy 
      function extracted from an MS-CG calculation is a variational approximation for 
      the true potential of mean force of the CG sites, one that becomes exact in the 
      limit that a complete basis set is used in the variational calculation if enough 
      data are obtained from the atomistic simulations. Most applications of the MS-CG 
      method have employed a representation for the nonbonded part of the CG potential 
      that is a sum of all possible pair interactions. This approach, despite being 
      quite successful for some CG models, is inadequate for some others. Here we 
      propose a systematic method for including three body terms as well as two body 
      terms in the nonbonded part of the CG potential energy. The current method is 
      more general than a previous version presented in a recent paper of this series 
      [L. Larini, L. Lu, and G. A. Voth, J. Chem. Phys. 132, 164107 (2010)], in the 
      sense that it does not make any restrictive choices for the functional form of 
      the three body potential. We use hierarchical multiresolution functions that are 
      similar to wavelets to develop very flexible basis function expansions with both 
      two and three body basis functions. The variational problem is solved by a 
      numerical technique that is capable of automatically selecting an appropriate 
      subset of basis functions from a large initial set. We apply the method to two 
      very different coarse-grained models: a solvent free model of a two component 
      solution made of identical Lennard-Jones particles and a one site model of SPC/E 
      water where a site is placed at the center of mass of each water molecule. These 
      calculations show that the inclusion of three body terms in the nonbonded CG 
      potential can lead to significant improvement in the accuracy of CG potentials 
      and hence of CG simulations.
FAU - Das, Avisek
AU  - Das A
AD  - Department of Chemistry, Stanford University, Stanford, California 94305, USA.
FAU - Andersen, Hans C
AU  - Andersen HC
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2012/05/23 06:00
MHDA- 2012/05/23 06:01
CRDT- 2012/05/23 06:00
PHST- 2012/05/23 06:00 [entrez]
PHST- 2012/05/23 06:00 [pubmed]
PHST- 2012/05/23 06:01 [medline]
AID - 10.1063/1.4705417 [doi]
PST - ppublish
SO  - J Chem Phys. 2012 May 21;136(19):194114. doi: 10.1063/1.4705417.