Comment on "explicit-solvent molecular dynamics simulation at constant pH: Methodology and application to small amines" [J. Chem. Phys. 114, 9706 (2001)]

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Abstract

A molecular dynamics (MD) method proposed to simulate a system weakly coupled to a proton bath was reviewed. Comments on explicit-solvent MD simulation at constant ph were presented. The methodology was applied to study small amines. Theoretical basis of the method was uncertain and should be regarded as empirical rather than theoretical.
Original languageEnglish
Pages (from-to)7766-7768
Number of pages3
JournalJournal of Chemical Physics
Volume116
Issue number17
DOIs
Publication statusPublished - 1 May 2002

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