QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the Quantum ESPRESSO distribution and LAMMPS Molecular Dynamics Simulator. It is designed with a paradigm based on three guidelines: (i) minimal amount of modifications on the parent codes, (ii) flexibility and computational efficiency of the communication layer and (iii) accuracy of the Hamiltonian describ... Title of program: QMMMW Catalogue Id: AEWS_v1_0 Nature of problem Calculation of the hybrid quantum mechanics / molecular mechanics of molecular systems. Versions of this program held in the CPC repository in Mendeley Data AEWS_v1_0; QMMMW; 10.1016/j.cpc.2015.04.024本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）。 摘要 本文介绍QMMMW——一款用于开展量子力学/分子力学（Quantum Mechanics/Molecular Mechanics, QM/MM）分子动力学模拟的全新程序。该工具包作为封装器运行，可对Quantum ESPRESSO发行版中包含的PWscf代码以及LAMMPS分子动力学模拟器进行补丁修改。其设计遵循三大准则：（i）对母代码的修改量降至最低；（ii）通信层兼具灵活性与计算效率；（iii）哈密顿量描述的准确性。 程序名称：QMMMW 目录编号：AEWS_v1_0 问题本质：分子体系的混合量子力学/分子力学计算。 Mendeley数据的CPC知识库中收录的该程序版本：AEWS_v1_0; QMMMW; 10.1016/j.cpc.2015.04.024