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arXiv · 2401.14691

The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics

Mattia Bondanza·Tommaso Nottoli·Michele Nottoli·Lorenzo Cupellini·Filippo Lipparini·Benedetta Mennucci
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Abstract

We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM 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, and a user-friendly interface for intuitive implementation and a simple and flexible structure for providing input data. To show the capabilities of fered by the library we present an interface with PySCF to perform QM/AMOEBA molecular dynamics, geometry optimization and excited state calculation based on (TD)DFT.

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Mattia Bondanza, Tommaso Nottoli, Michele Nottoli, Lorenzo Cupellini, Filippo Lipparini, Benedetta Mennucci. 2024-01-26. The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics. https://arxiv.org/abs/2401.14691

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