Convergence of the chemical potential in aqueous simulations

Michael Mazor, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

39 Scopus citations


The chemical potential of a sphere in water is calculated using a molecular dynamics simulation. The convergence of a continuous sampling method is examined. Free energy calculations for forming a cavity or methane site in water with a thermodynamic integration are found to be strongly dependent on total simulation time length out to hundreds of picoseconds. The implications of insufficient sampling are given and related to relaxation time scales in the solvent about the solute in an Eisenberg-Kauzmann like analysis. Implications for more complex liquids are discussed.

Original languageEnglish (US)
Pages (from-to)1-4
Number of pages4
JournalMolecular Simulation
Issue number1-3
StatePublished - Mar 1991
Externally publishedYes


  • Chemical potential
  • free energy

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • General Chemical Engineering
  • Information Systems
  • General Materials Science
  • Modeling and Simulation


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