PMID- 19624176
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20091110
LR  - 20090723
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 131
IP  - 3
DP  - 2009 Jul 21
TI  - The multiscale coarse-graining method. III. A test of pairwise additivity of the 
      coarse-grained potential and of new basis functions for the variational 
      calculation.
PG  - 034102
LID - 10.1063/1.3173812 [doi]
AB  - The multiscale coarse-graining (MS-CG) method, proposed by Izvekov and Voth [J. 
      Phys. Chem. B 109, 2469 (2005); Izvekov and VothJ. Chem. Phys. 123, 134105 
      (2005)], is a method for determining the effective potential energy function for 
      a coarse-grained model of a fluid using data obtained from molecular dynamics 
      (MD) simulation of the corresponding atomically detailed model. The method has 
      been given a rigorous statistical mechanical basis [Noid et al. J. Chem. Phys. 
      128, 244114 (2008); Noid et al., J. Chem. Phys. 128, 244115 (2008)]. The 
      coarse-grained (CG) potentials obtained using the MS-CG method are an approximate 
      variational solution for the exact many-body potential of mean force for the 
      coarse-grained sites. In this paper we apply this method to study the many-body 
      potential of mean force among solutes in a simple model of a solution of 
      Lennard-Jones particles. We use a new set of basis functions for the variational 
      calculation that is useful when the coarse-grained potential is approximately 
      equal to an arbitrarily complicated pairwise additive, central interaction among 
      the sites of the coarse-grained model. For this model, pairwise additivity of the 
      many-body potential of mean force is a very good approximation when the solute 
      concentration is low, and it becomes less accurate for high concentrations, 
      indicating the importance of many-body contributions to the coarse-grained 
      potential. The best possible pairwise additive CG potential of the solute 
      particles is found to be quite long ranged for all concentrations except those 
      for which the mole fraction of solute is very close to unity. We discuss 
      strategies for construction of short-ranged potentials for efficient but accurate 
      CG MD simulation. We also discuss how the choice of basis functions for the 
      variational calculation can be used to provide smoothing of the calculated CG 
      potential function to overcome statistical sampling error in the atomistic 
      simulation data used for the generation of the potential.
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- 2009/07/25 09:00
MHDA- 2009/07/25 09:01
CRDT- 2009/07/24 09:00
PHST- 2009/07/24 09:00 [entrez]
PHST- 2009/07/25 09:00 [pubmed]
PHST- 2009/07/25 09:01 [medline]
AID - 10.1063/1.3173812 [doi]
PST - ppublish
SO  - J Chem Phys. 2009 Jul 21;131(3):034102. doi: 10.1063/1.3173812.