The OpenMMPol library for polarizable QM/MM calculations of properties and dynamics

We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) and other polarizable QM/MM (Molecular Mechanics) methods based on induced point dipoles. The library, herein referred to as Open...

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Bibliographic Details
Published in:The Journal of chemical physics 2024-04, Vol.160 (13)
Main Authors: Bondanza, Mattia, Nottoli, Tommaso, Nottoli, Michele, Cupellini, Lorenzo, Lipparini, Filippo, Mennucci, Benedetta
Format: Article
Language:English
Subjects:
Amoeba
Density functional theory
Dipoles
Flexible structures
Libraries
Mathematical analysis
Molecular dynamics
Multipoles
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Summary:We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) and other polarizable QM/MM (Molecular Mechanics) methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced and is engineered to address the increasing demand for accurate and efficient QM/MM simulations. OpenMMPol is specifically designed to allow polarizable QM/MM calculations of ground state energies and gradients and excitation properties. Key features of OpenMMPol include a modular architecture facilitating extensibility, parallel computing capabilities for enhanced performance on modern cluster architectures, a user-friendly interface for intuitive implementation, and a simple and flexible structure for providing input data. To show the capabilities offered by the library, we present an interface with PySCF to perform QM/AMOEBA molecular dynamics, geometry optimization, and excited-state calculation based on (time-dependent) density functional theory.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0198251