PyOpenMM

PyOpenMM is a python API that wraps the OpenMM library. OpenMM is a library that provides tools for performing GPU accelerated molecular modeling simulations. <b>NOTE:</b> With the release of OpenMM 4.0, many parts of PyOpenMM have been incorporated into OpenMM so PyOpenMM downloads will no longer be maintained separately (The PyOpenMM subversion repository is still active and up-to-date, though). See the OpenMM project for OpenMM related details: https://simtk.org/home/openmm<b>Python Unit System:</b> PyOpenMM uses a python unit system to manage quantities sent to, and returned from OpenMM. See the following link for details: https://simtk.org/home/python_units<b>Zander and Other Utilities:</b> The PyOpenMM download includes a number of other utilities, such as Zander (https://simtk.org/home/zander) which reads AMBER/Sander input files and uses PyOpenMM to run molecular dynamics simulations. <br/><br/>This project includes the following software/data packages: <br/> <ul> <li> <a href="https://simtk.org/frs?group_id=377#pack_618">PyOpenMM </a> : A collection of utilities and tests for use with OpenMM </li> </ul>

PyOpenMM是一款Python API，其封装了OpenMM库。OpenMM是一个提供用于执行GPU加速分子建模模拟工具的库。请注意：（重要说明）随着OpenMM 4.0版本的发布，PyOpenMM的许多部分已被整合进OpenMM中，因此PyOpenMM的下载将不再单独维护（尽管PyOpenMM的子版本仓库仍然活跃且保持最新状态）。有关OpenMM的详细信息，请参阅OpenMM项目页面：https://simtk.org/home/openmm。关于Python单位系统：（重要说明）PyOpenMM使用Python单位系统来管理发送到OpenMM以及从OpenMM返回的量。详细信息请参阅以下链接：https://simtk.org/home/python_units。关于Zander和其他工具：（重要说明）PyOpenMM的下载包括一系列其他工具，例如Zander（https://simtk.org/home/zander），它可以读取AMBER/Sander输入文件，并利用PyOpenMM执行分子动力学模拟。本项目中包含以下软件/数据包：（列表说明）

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<li><a href="https://simtk.org/frs?group_id=377#pack_618">PyOpenMM</a>：一组用于OpenMM的实用程序和测试</li>
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