The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
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arXiv
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| Format: | Preprint |
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2024
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| author | Bondanza, Mattia Nottoli, Tommaso Nottoli, Michele Cupellini, Lorenzo Lipparini, Filippo Mennucci, Benedetta |
| author_facet | Bondanza, Mattia Nottoli, Tommaso Nottoli, Michele Cupellini, Lorenzo Lipparini, Filippo Mennucci, Benedetta |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_14691 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics Bondanza, Mattia Nottoli, Tommaso Nottoli, Michele Cupellini, Lorenzo Lipparini, Filippo Mennucci, Benedetta Chemical Physics 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. |
| title | The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2401.14691 |