• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Computer physics communications >A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT and NPT ensembles
【24h】

A domain decomposition molecular dynamics program for the simulation of flexible molecules of spherically-symmetrical and nonspherical sites. II. Extension to NVT and NPT ensembles

机译：域分解分子动力学程序，用于仿真球形对称和非球形部位的柔性分子。二。扩展到NVT和NPT集成

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

We describe the algorithms for NVT and NPT-ensemble simulations developed within the parallel molecular dynamics program GBMOLDD. This program uses the domain decomposition algorithm and is targeted at large-scale simulations of molecular systems (particularly polymers and liquid crystals) composed of both spherically-symmetric and nonspherical sites. The nonspherical sites can be described either by a Gay-Berne potential or by soft repulsive spherocylinders. The molecules can be of arbitrary topology and the intramolecular forces are described via standard force field. We tested the stability of both leap-frog and velocity-Verlet integrators on two "real-life" systems-a nematic liquid crystal phase of 1944 one-site Gay-Berne molecules and on 512 flexible liquid-crystalline dimers. In both cases the algorithm demonstrates good stability over the typical simulation times required for new phase formation and/or molecular relaxation processes.
机译：我们描述了在并行分子动力学程序GBMOLDD中开发的用于NVT和NPT集成模拟的算法。该程序使用域分解算法，并且针对由球形对称和非球形位点组成的分子系统（尤其是聚合物和液晶）的大规模仿真。非球形位点可以用盖伊-伯恩势或软排斥球柱体来描述。分子可以具有任意拓扑，并且分子内力通过标准力场描述。我们在两个“现实”系统上测试了跳越积分器和速度Verlet积分器的稳定性-1944个单向Gay-Berne分子的向列液晶相和512个柔性液晶二聚体。在这两种情况下，该算法在新相形成和/或分子弛豫过程所需的典型模拟时间内均表现出良好的稳定性。

著录项

相似文献

  • 外文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号