pDynamo3 Molecular Modeling and Simulation Program,Journal of Chemical Information and Modeling

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pDynamo3 Molecular Modeling and Simulation Program
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2022-11-30 , DOI: 10.1021/acs.jcim.2c01239
Martin J Field _{1,

2}

Affiliation

pDynamo3 is the first formal version of the Dynamo molecular modeling and simulation library that is written in Python 3. It follows from the previous pDynamo versions written in Python 2, the first of which was released in 2007. Both pDynamo and its predecessor, fDynamo, were designed with the aim of providing easy-to-use and flexible frameworks for performing molecular simulations at an atomistic level with a special emphasis on those employing hybrid quantum chemical and molecular mechanical potential methods. Although the use of pDynamo3 is quite similar to that of pDynamo2, it has added significant new capability and also undergone extensive restructuring that will make it much easier to extend with new functionality. The pDynamo3 code is issued under the GNU general public license at https://github.com/pdynamo/pDynamo3 with additional information on the pDynamo website https:www.pdynamo.org.

中文翻译：

pDynamo3 分子建模和仿真程序

pDynamo3 是第一个用 Python 3 编写的 Dynamo 分子建模和模拟库的正式版本。它沿袭了以前用 Python 2 编写的 pDynamo 版本，第一个版本于 2007 年发布。pDynamo 及其前身 fDynamo，旨在提供易于使用和灵活的框架，用于在原子水平上进行分子模拟，特别强调那些采用混合量子化学和分子机械势方法的方法。尽管 pDynamo3 的使用与 pDynamo2 非常相似，但它增加了重要的新功能，并且还进行了广泛的重组，这将使其更容易扩展新功能。pDynamo3 代码是根据 GNU 通用公共许可证在 https://github 上发布的。

更新日期：2022-11-30

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