Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

Interfacing the Core-Shell or the Drude Polarizable Force Field With Car–Parrinello Molecular Dynamics for QM/MM Simulations

We report a quantum mechanics/polarizable–molecular mechanics (QM/p–MM) potential based molecular dynamics (MD) technique where the core–shell (or the Drude) type polarizable MM force field is interfaced with the plane-wave density functional theory based QM force field which allows Car–Parrinello M...

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Bibliographic Details
Main Authors: Sudhir K. Sahoo, Nisanth N. Nair
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-07-01
Series:Frontiers in Chemistry
Subjects:
QMMM simulations
MD
POLARIZED MM
catalysis
CPMD-GULP
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00275/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00275/full

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