Convergence of the chemical potential in aqueous simulations

Michael Mazor, B. Montgomery Pettitt

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

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
Volume6
Issue number1-3
DOIs
StatePublished - Mar 1991
Externally publishedYes

Keywords

  • Chemical potential
  • free energy

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Convergence of the chemical potential in aqueous simulations'. Together they form a unique fingerprint.

Cite this