The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
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.
Keywords
Cite
@article{arxiv.2401.14691,
title = {The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics},
author = {Mattia Bondanza and Tommaso Nottoli and Michele Nottoli and Lorenzo Cupellini and Filippo Lipparini and Benedetta Mennucci},
journal= {arXiv preprint arXiv:2401.14691},
year = {2024}
}