The pDynamo program for molecular simulations using hybrid quantum chemical and molecular mechanical potentials
The pDynamo program for molecular simulations using hybrid quantum chemical and molecular mechanical potentials
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DOI：
10.1021/ct800092p
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发表时间：
2008-07-01
影响因子：
5.5
通讯作者：
Field, Martin J.
中科院分区：
文献类型：
--
作者：
Field, Martin J.
pDynamo程序已经开发用于使用混合量子化学（QC）和分子力学（MM）势模拟分子系统。pDynamo是用Python和C语言混合编写的，是以前版本的Dynamo的继承者，现在表示为fDynamo，它是用Fortran 90编写的（J. Comput. 2000，21，1088）。当前版本的Dynamo具有与旧版本类似的功能范围，但在一些重要方面进行了扩展，包括增加了密度泛函理论QC功能。本文给出了一个一般性的描述pDynamo，并概述了一些优点和缺点，在切换计算机语言中遇到的。一些技术方面的实施pDynamo的算法进行了讨论，并说明了与示例计算的结果。pDynamo可在网址http://www.pdynamo.org上获得，并在CeCILL许可证下发布，该许可证相当于GNU通用公共许可证，但符合法国法律原则。
The pDynamo program has been developed for the simulation of molecular systems using hybrid quantum chemical (QC) and molecular mechanical (MM) potentials. pDynamo is written in a mixture of the computer languages Python and C and is a successor to the previous version of Dynamo, now denoted fDynamo, that was written in Fortran 90 (J. Comput. Chem. 2000, 21, 1088). The current version of Dynamo has a similar range of functionality to the older one but extends it in some significant ways, including the addition of a density functional theory QC capability. This paper gives a general description of pDynamo and outlines some of the advantages and disadvantages that have been encountered in switching computer languages. Some technical aspects of the implementation of pDynamo's algorithms are also discussed and illustrated with the results of example calculations. pDynamo is available on the Web at the address http://www.pdynamo.org and is released under the CeCILL license which is equivalent to the GNU general public license but conforms to the principles of French law.