Skip to content

Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrisations for the Popular MM3 Force Field

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)2991-2999
Number of pages9
JournalJournal of Physical Chemistry A
Volume123
Issue number13
DOIs
DateAccepted/In press - 22 Feb 2019
DatePublished (current) - 4 Apr 2019

Abstract

Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields in biochemistry and small molecule organic chemistry tend to use harmonic expressions to treat bonding stretches, which is a poor approximation in reactive and nonequilibirum molecular dynamics simulations since bonds are often displaced significantly from their equilibrium positions. For such applications there is need for a better treatment of anharmonicity. In this contribution, Morse bonding potentials have been extensively parametrised for the atom types in the MM3 force field of Allinger and co-workers using high level CCSD(T)(F12∗) energies. To our knowledge this is among the first instances of a comprehensive parametrisation of Morse potentials in a popular organic chemistry force field. In the context of molecular dynamics simulations, these data will: (1) facilitate the fitting of reactive potential energy surfaces using empirical valence bond approaches and (2) enable more accurate treatments of energy transfer.

Documents

Documents

  • Full-text PDF (accepted author manuscript)

    Rights statement: This is the accepted author manuscript (AAM). The final published version (version of record) is available online via ACS at https://doi.org/10.1021/acs.jpca.8b12006 . Please refer to any applicable terms of use of the publisher.

    Accepted author manuscript, 2 MB, PDF-document

    Embargo ends: 22/02/20

    Request copy

    Licence: Other

DOI

View research connections

Related faculties, schools or groups