PMID- 20441257
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100729
LR  - 20100505
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 132
IP  - 16
DP  - 2010 Apr 28
TI  - The multiscale coarse-graining method. V. Isothermal-isobaric ensemble.
PG  - 164106
LID - 10.1063/1.3394862 [doi]
AB  - The multiscale coarse-graining (MS-CG) method is a method for determining the 
      effective potential energy function for a coarse-grained (CG) model of a system 
      using the data obtained from molecular dynamics simulation of the corresponding 
      atomically detailed model. The MS-CG method, as originally formulated for systems 
      at constant volume, has previously been given a rigorous statistical mechanical 
      basis for the canonical ensemble. Here, we propose and test a version of the 
      MS-CG method suitable for the isothermal-isobaric ensemble. The method shows how 
      to construct an effective potential energy function for a CG system that 
      generates the correct volume fluctuations as well as correct distribution 
      functions in the configuration space of the CG sites. The formulation of the 
      method requires introduction of an explicitly volume dependent term in the 
      potential energy function of the CG system. The theory is applicable to 
      simulations with isotropic volume fluctuations and cases where both the atomistic 
      and CG models do not have any intramolecular constraints, but it is 
      straightforward to extend the theory to more general cases. The present theory 
      deals with systems that have short ranged interactions. (The extension to 
      Coulombic forces using Ewald methods requires additional considerations.) We test 
      the theory for constant pressure MS-CG simulations of a simple model of a 
      solution. We show that both the volume dependent and the coordinate dependent 
      parts of the potential are transferable to larger systems than the one used to 
      obtain these potentials.
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- 2010/05/06 06:00
MHDA- 2010/05/06 06:01
CRDT- 2010/05/06 06:00
PHST- 2010/05/06 06:00 [entrez]
PHST- 2010/05/06 06:00 [pubmed]
PHST- 2010/05/06 06:01 [medline]
AID - 10.1063/1.3394862 [doi]
PST - ppublish
SO  - J Chem Phys. 2010 Apr 28;132(16):164106. doi: 10.1063/1.3394862.