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

出版年份 2015 全文链接

标题

作者

关键词

Quantum mechanics, Molecular mechanics, QM/MM methods, Condensed-phase simulations

出版物

Volume 195, Issue -, Pages 191-198

出版商

Elsevier BV

发表日期

2015-05-09

DOI

10.1016/j.cpc.2015.04.024

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