NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Valiev M.; Bylaska E.J.; Govind N.; Kowalski K.; Straatsma T.P.; Van Dam H.J.J.; Wang D.; Nieplocha J.; Apra E.; Windus T.L.; De Jong W.A.

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NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

机译：NWChem：适用于大规模分子模拟的全面，可扩展的开源解决方案

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The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.

机译：NWChem的最新版本提供了一个开放源代码的计算化学软件包，该软件包具有广泛的功能，可用于大规模的化学和生物系统模拟。利用通用的计算框架，可以使用多种理论描述为特定的科学问题提供最佳解决方案。可扩展的并行实现和模块化软件设计可有效利用当前的计算体系结构。本文提供了NWChem的概述，主要侧重于由代码提供的核心理论模块及其并行性能。

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《Computer physics communications》 |2010年第9期|共13页
作者
Valiev M.; Bylaska E.J.; Govind N.; Kowalski K.; Straatsma T.P.; Van Dam H.J.J.; Wang D.; Nieplocha J.; Apra E.; Windus T.L.; De Jong W.A.;
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正文语种 eng
中图分类计算机的应用;
关键词
Coupled cluster; DFT; NWChem; Plane wave methods; QMMM;

机译：耦合簇DFT NWChem平面波法QMMM;

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1. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations [J] . Valiev M., Bylaska E.J., Govind N., Computer physics communications . 2010,第9期

机译：NWChem：适用于大规模分子模拟的全面，可扩展的开源解决方案
2. Effect of pH and Molecular Length on the Structure and Dynamics of Linear and Short-Chain Branched Poly(ethylene imine) in Dilute Solution: Scaling Laws from Detailed Molecular Dynamics Simulations [J] . Mintis Dimitris G., Alexiou Terpsichori S., Mavrantzas Vlasis G. The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2020,第28期

机译：pH与分子长度对稀释溶液线性和短链支聚（乙烯亚胺）结构和动力学的影响：详细分子动力学模拟的缩放法
3. Advancing the application of a model-independent open-source geospatial tool for national-scale spatiotemporal simulations [J] . Huang Jing, Scherer Laura, Lan Kang, Environmental Modelling & Software . 2019,第SEPa期

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4. Multi-scale theory in the molecular simulation of electrolyte solutions [C] . W. Zhang, X. You, L. R. Pratt AIChE Annual Meeting . 2014

机译：电解质溶液分子模拟中的多尺度理论
5. Molecular simulations of solid surface-polymer solution interfaces (at segmental and chain scale). [D] . Ballamudi, Ravi Kiran. 1997

机译：固体表面-聚合物溶液界面的分子模拟（分段和链规模）。
6. Aggregation behavior of amphiphilic cyclodextrins in a nonpolar solvent: evidence of large-scale structures by atomistic molecular dynamics simulations and solution studies [O] . Giuseppina Raffaini, Fabio Ganazzoli, Antonino Mazzaglia 2016

机译：两性环糊精在非极性溶剂中的聚集行为：通过原子分子动力学模拟和溶液研究证明大规模结构
7. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations [O] . M. Valiev, E.J. Bylaska, N. Govind, 2010

机译：Nwchem：大规模分子模拟的全面且可扩展的开源解决方案

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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