Coarse graining of nonbonded degrees of freedom

Phys Rev Lett. 2007 Jun 29;98(26):267801. doi: 10.1103/PhysRevLett.98.267801. Epub 2007 Jun 26.

Abstract

We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Chemistry, Physical / methods*
  • Computer Simulation
  • Fourier Analysis
  • Models, Biological
  • Models, Chemical
  • Models, Molecular
  • Models, Statistical
  • Molecular Conformation
  • Solvents / chemistry
  • Thermodynamics

Substances

  • Solvents