Quan Pol: A full spectrum and seamless QM/MM program

Nandun M. Thellamurege, Dejun Si, Fengchao Cui, Hongbo Zhu, Rui Lai, Hui Li

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

The quantum chemistry polarizable force field program (QuanPol) is implemented to perform combined quantum mechanical and molecular mechanical (QM/MM) calculations with induced dipole polarizable force fields and induced surface charge continuum solvation models. The QM methods include Hartree-Fock method, density functional theory method (DFT), generalized valence bond theory method, multiconfiguration self-consistent field method, Møller-Plesset perturbation theory method, and time-dependent DFT method. The induced dipoles of the MM atoms and the induced surface charges of the continuum solvation model are self-consistently and variationally determined together with the QM wavefunction. The MM force field methods can be user specified, or a standard force field such as MMFF94, Chemistry at Harvard Molecular Mechanics (CHARMM), Assisted Model Building with Energy Refinement (AMBER), and Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA). Analytic gradients for all of these methods are implemented so geometry optimization and molecular dynamics (MD) simulation can be performed. MD free energy perturbation and umbrella sampling methods are also implemented.

Original languageEnglish (US)
Pages (from-to)2816-2833
Number of pages18
JournalJournal of Computational Chemistry
Volume34
Issue number32
DOIs
StatePublished - Dec 15 2013

Keywords

  • MP2
  • QM/MM program
  • TDDFT
  • molecular dynamics simulation
  • polarizable force field

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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  • Cite this

    Thellamurege, N. M., Si, D., Cui, F., Zhu, H., Lai, R., & Li, H. (2013). Quan Pol: A full spectrum and seamless QM/MM program. Journal of Computational Chemistry, 34(32), 2816-2833. https://doi.org/10.1002/jcc.23435