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

19 Citations (Scopus)

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

Fingerprint

Solvation
Surface charge
Density functional theory
Molecular dynamics
Force Field
Quantum chemistry
Atoms
Molecular mechanics
Wave functions
Free energy
Sampling
Continuum Model
Geometry
Dipole
Computer simulation
Liquids
Charge
Time-dependent Density Functional Theory
Quantum Chemistry
Molecular Mechanics

Keywords

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

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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

Quan Pol : A full spectrum and seamless QM/MM program. / Thellamurege, Nandun M.; Si, Dejun; Cui, Fengchao; Zhu, Hongbo; Lai, Rui; Li, Hui.

In: Journal of Computational Chemistry, Vol. 34, No. 32, 15.12.2013, p. 2816-2833.

Research output: Contribution to journalArticle

Thellamurege, NM, 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, vol. 34, no. 32, pp. 2816-2833. https://doi.org/10.1002/jcc.23435
Thellamurege, Nandun M. ; Si, Dejun ; Cui, Fengchao ; Zhu, Hongbo ; Lai, Rui ; Li, Hui. / Quan Pol : A full spectrum and seamless QM/MM program. In: Journal of Computational Chemistry. 2013 ; Vol. 34, No. 32. pp. 2816-2833.
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