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Updated: May 20, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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SPADE 1.0:扩展系统中非亚亚巴特动力学的模拟包

Jiawei Dong1, Jing Qiu1, Xin Bai1

  • 1Zhejiang Key Laboratory of Excited-State Energy Conversion and Energy Storage, Department of Chemistry, Zhejiang University, Hangzhou 310058, China.

Journal of chemical theory and computation
|March 24, 2025
PubMed
概括

我们介绍了SPADE,这是一个用于非adiabatic分子动力学 (NAMD) 模拟的新软件包. 在不需要非adiabatic合的情况下,SPADE可实现复杂系统的高效和可靠的模拟,克服传统方法的局限性.

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