SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis

SI2-CHE：ExTASY：用于高级采样和分析的可扩展工具

• 批准号: EP/K039512/1
• 负责人: Benedict Leimkuhler
• 金额: $ 70.2万
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FK039512%2F1
• 关键词: SI2; CHE; ExTASY; Extensible; Tools

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

目前GtR中并没有所有资助研究的摘要。这通常是因为在提交提案时不需要摘要，但也可能是因为摘要中包含个人详细信息等敏感信息。

项目成果

A Stochastic Algorithm for the Isobaric-Isothermal Ensemble with Ewald Summations for All Long Range Forces.

• DOI: 10.1021/acs.jctc.5b00648
• 发表时间: 2015-12-08
• 期刊: Journal of chemical theory and computation
• 影响因子: 5.5
• 作者: Di Pierro M;Elber R;Leimkuhler B
• 通讯作者: Leimkuhler B

Direct control of the small-scale energy balance in two-dimensional fluid dynamics

二维流体动力学中小尺度能量平衡的直接控制

• DOI: 10.1017/jfm.2015.526
• 发表时间: 2015
• 期刊: Journal of Fluid Mechanics
• 影响因子: 3.7
• 作者: Frank J

Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics

• DOI: 10.1016/j.jcp.2016.07.034
• 发表时间: 2016-07
• 期刊: J. Comput. Phys.
• 作者: B. Leimkuhler;Xiaocheng Shang

MIST: A simple and efficient molecular dynamics abstraction library for integrator development

• DOI: 10.1016/j.cpc.2018.10.006
• 发表时间: 2019-03-01
• 期刊: COMPUTER PHYSICS COMMUNICATIONS
• 影响因子: 6.3
• 作者: Bethune, Iain;Banisch, Ralf;Leimkuhler, Benedict J.
• 通讯作者: Leimkuhler, Benedict J.

Adaptive Thermostats for Noisy Gradient Systems

• DOI: 10.1137/15m102318x
• 发表时间: 2015-05
• 期刊: SIAM J. Sci. Comput.
• 作者: B. Leimkuhler;Xiaocheng Shang