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远程适配:用于代表和研究远程分子相互作用的软件包
Adrian L Batista-Planas1, Ernesto Quintas-Sánchez1, Richard Dawes1
1Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, United States.
我们开发了Long-Range-Fit (LRF),一个软件包,可以自动计算远程分子相互作用. LRF简化了用于预测分子系统行为的复杂计算,特别是在低温和低密度条件下.
科学领域:
- * 计算化学和分子建模.
- * 量子化学和理论物理.
背景情况:
- *准确描述分子间力量对于分子系统建模至关重要.
- * 远程分子相互作用 (静电,感应,分散) 在低温/低密度状态中至关重要.
- *使用扰动理论和多极扩张的传统方法复杂且系统依赖.
研究的目的:
- * 为了自动生成和适配任意分子的远程相互作用项.
- *提供一个用户友好的软件包,用于简化复杂的理论计算.
- *通过解决分析表达式推导的挑战,使分子系统的准确建模成为可能.
主要方法:
- * 开发远程适配 (LRF) 软件包.
- *所有相互作用项的导出和实现,直到第15顺序,没有近似.
- *使用了球形张量表示,对称性适应所有分子点群对称性.
主要成果:
- *为各种分子系统自动生成和拟合远程相互作用术语.
- * 实现高阶 (高达第15个) 相互作用项,没有近似.
- * 开发了一个与各种密切交互的区域表示相容的软件包.
结论:
- * 远程适配 (LRF) 软件包成功地自动化了分子间力的复杂计算.
- * LRF为计算化学和物理研究人员提供了强大而高效的工具.
- *产生的潜在能量表面提高了分子建模的准确性和适用性.
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