The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and Dynamics
arxiv(2024)
摘要
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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