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The Calculation of Free Energies Using Computer Simulation

  • N. Quirke
Part of the NATO Advanced Science Institutes Series book series (volume 92)

Abstract

In the study of the thermodynamics of model systems there are two related questions which are of primary importance,
  1. a)

    what is the equilibrium state of the system given certain constraints for example, that the pressure and temperature be constant, and

     
  2. b)

    where are the phase transitions, if any, located with respect to the constraints?

     

Keywords

Free Energy Helmholtz Free Energy Energy Distribution Function Free Energy Difference Thermodynamic Integration 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Press, New York 1983

Authors and Affiliations

  • N. Quirke
    • 1
  1. 1.Department of ChemistryRoyal Holloway CollegeEgham, SurreyEngland

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