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plumitas:一个Python包,用于改善增强的采样模拟的可访问性和可重复性
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2021-05-18
22:25:20
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羽状 Plumitas是一个pythonic软件包,用于对使用开源增强型采样软件包执行的分子动力学(MD)输出文件进行分析和可视化。 该软件包由西雅图华盛顿大学化学工程系的开发和维护。 我们已经开发了此软件包以提高我们自己的研究的一致性和速度,但是我们希望它可以帮助其他研究人员进行有效,透明的研究。 有关使用此项目并对此项目做出贡献的更多信息... 立即重要的信息: 仅针对python 3.6+计划的支持。 原料药 查看我们的文档以获取有关plumitas API入门的帮助!
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