EM3程序对氩的模拟
Argon Simulations with EM3, a New Modular Molecular Mechanics Program
摘要：
用新开发的分子动力学程序Easy M（1）odular M（2）olecular M（3）Mechanics（EM 3）对氩气进行了分子动力学（MD）模拟。该计划是在一个面向对象的方式包含类的每个关键部分的一个功能MD程序开发。因此，一个一般的分子力学计划的组织方案，以及EM3计划的框架。凭借模块化的特性和开源的可用性，EM3可以作为分子模拟和代码组织的新手通过面向对象编程的学习工具。验证的代码相比，在不同的密度和温度下的液态氩的蒙特卡罗（MC）模拟。还计算了液氩的自扩散系数，显示了EM 3的可扩展性。本报告包含EM3源代码和示例，位于https://github.com/rohskopf/em3。
英文摘要：
Argon molecular dynamics (MD) simulations are performed with a newly developed MD program, Easy M(1)odular M(2)olecular M(3)echanics (EM3). The program was developed in an object-oriented fashion containing classes for each critical part of a functioning MD program. An organizational scheme for a general molecular mechanics program is therefore presented, along with the framework of the EM3 program. With the modular nature and open-source availability, EM3 can serve as a learning tool for newcomers to molecular simulations and code organization via object-oriented programming. Validations of the code are presented in comparison with Monte Carlo (MC) simulations of liquid argon at different densities and temperatures. A calculation of the self-diffusion coefficient for liquid argon is also performed, exhibiting the extendibility of EM3. This report comes packaged with the EM3 source code and examples, located at https://github.com/rohskopf/em3.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
