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Updated: Jun 27, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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FFParam-v2.0:一个全面的工具,用于CHARMM添加剂和德鲁德可极化力场参数的优化和验证.

Anmol Kumar1, Alexander D MacKerell1

  • 1Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, United States.

The journal of physical chemistry. B
|May 1, 2024
PubMed
概括

FFParam-v2使用量子力学和凝聚相数据增强了CHARMM力场 (FF) 参数优化. 这个Python包现在包括FF开发的高级验证和自动化.

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