Improving the force matching algorithm: Application to a simple point charge flexible model of water

Sala J.; Guàrdia E.; Masia M.

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Improving the force matching algorithm: Application to a simple point charge flexible model of water

机译：改进力匹配算法：应用于简单点充电水的柔性模型

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In the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based on pairwise potentials. In this contribution we will present a refined version of the method which has been applied to parameterize a new force field for flexible water. Static and dynamical properties of the new water model reproduce fairly well the ab initio results. This enriched version of the method could possibly be applied to produce a fully flexible force field for any molecular systems where intramolecular motion plays a central role.

机译：在过去几年中，力匹配算法似乎是导出下一代经典力字段的有希望的方法。最近，它已成功用于基于成对电位参数化新的水模型。在这一贡献中，我们将提出一种方法的精细版本，该方法已应用于参数化灵活水域的新力场。新水模型的静态和动态特性再现了AB Initio结果。该方法的这种富集的版本可能适用于为任何分子内运动发挥着中心作用的任何分子系统产生完全灵活的力场。

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《Computer physics communications》 |2011年第9期|共4页
作者
Sala J.; Guàrdia E.; Masia M.;
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作者单位

Departament de Física i Enginyeria Nuclear Universitat Politècnica de Catalunya Campus Nord B4-B5 Barcelona 08034 Spain;

Departament de Física i Enginyeria Nuclear Universitat Politècnica de Catalunya Campus Nord B4-B5 Barcelona 08034 Spain;

Dipartimento di Chimica Università Degli Studi di Sassari Istituto Officina Dei Materiali Del CNR Via Vienna 2 07100 Sassari Italy;

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原文格式 PDF
正文语种 eng
中图分类计算机的应用;
关键词
Ab initio; Flexible water; Force field; Force matching;

机译：AB Initio;柔性水;力场;力匹配;

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专利

1. Erratum: Improving the force matching algorithm: Application to a simple point charge flexible model of water (Computer Physics Communications (2011) 182:9 (1954-1957)) [J] . Sala J., Guàrdia E., Masia M. Computer physics communications . 2011,第11期

机译：勘误：改进力匹配算法：在简单的点电荷柔性水模型中的应用（计算机物理通信（2011）182：9（1954-1957））
2. Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach [J] . I-Shou Huang, Ming-Kang Tsai The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第19期

机译：偏热性和水氢键网络之间的相互作用：通过非线性自适应匹配方法进行柔性单点电荷水模型的重新制定
3. Flexible simple point-charge water model with improved liquid-state properties [J] . Wu YJ, Tepper HL, Voth GA The Journal of Chemical Physics . 2006,第2期

机译：灵活的简单点电荷水模型，具有改进的液态特性
4. SRMM: Simple Real-Time Map-Matching Model and Algorithm in Urban Area Traffic Integrated Application [C] . Zhu Zhenxing, Xing Jianping, Meng Lingguo, 2010 International Conference on Intelligent System Design and Engineering Application . 2010

机译：SRMM：城市交通综合应用中的简单实时地图匹配模型和算法
5. Matching algorithms and feature-match quality measures for model-based object recognition with applications to automatic target recognition. [D] . Garcia Keller, Martin. 1999

机译：用于基于模型的目标识别的匹配算法和特征匹配质量度量，以及在自动目标识别中的应用。
6. Evaluating Force Field Performance in ThermodynamicCalculations of Cyclodextrin Host–Guest Binding: Water ModelsPartial Charges and Host Force Field Parameters [O] . Niel M. Henriksen, Michael K. Gilson, * -1

机译：评估热力学中的力场性能环糊精主体-客体结合的计算：水模型部分费用和主力场参数
7. Flexible constraints: An adiabatic treatment of quantum degrees of freedom, with application to the flexible and polarizable mobile charge densities in harmonic oscillators model for water [O] . Berk Hess, Humberto Saint-Martin, Herman J. C. Berendsen 2002

机译：灵活的约束：绝热处理量子自由度，应用于谐振振荡器模型中的柔性和极化的移动电荷密度
8. Matching Algorithms and Feature Match Quality Measures for Model-Based Object Recognition with Applications to Automatic Target Recognition [R] . Keller, M. G. 1999

机译：基于模型的目标识别的匹配算法和特征匹配质量测量及其在自动目标识别中的应用

Improving the force matching algorithm: Application to a simple point charge flexible model of water

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