SOFTWARE DEVELOPMENT TO CONVERT TOPOLOGY FILES FROM AMBER TO GROMACS FORMAT

将拓扑文件从 AMBER 格式转换为 GROMACS 格式的软件开发

• 批准号: 8361807
• 负责人: ROBERT J WOODS
• 金额: $ 0.18万
• 依托单位: UNIVERSITY OF GEORGIA
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-02-01 至 2012-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8361807
• 关键词: Amber; Funding; Grant; National Center for Research Resources; Principal Investigator; Research; Research Infrastructure; Resources; Running; Source; United States National Institutes of Health; computerized tools; cost; file format; simulation; software development

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. To aid in the dissemination of the GLYCAM force field, a computational tool is being developed that will automatically convert file formats so that either the AMBER or GROMACS simulational packages may be employed to run MD simulations with the GLYCAM force field.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的主要研究者可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 为了帮助传播 GLYCAM 力场，正在开发一种计算工具，该工具将自动转换文件格式，以便可以采用 AMBER 或 GROMACS 模拟包来运行 GLYCAM 力场的 MD 模拟。