| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:reaxffmodule [2020/11/20 18:27] – liu.jun | adf:reaxffmodule [2020/11/25 12:33] (当前版本) – 移除 liu.jun |
|---|
| ====== ReaxFF：分子动力学、蒙特卡洛模拟化学反应过程[目录]====== | |
| |
| <color blue>不同于旧版本图形驱动，2017版解决原子个数太多的卡顿问题，可以真正顺利、轻松地显示大规模体系，能够流畅地对数十万原子进行操作。</color> | |
| |
| <WRAP group> | |
| <WRAP half column> | |
| * [[adf:ReaxFF模块计算过程中的常见问题及解决]] | |
| * [[adf:filesofReaxFF]] | |
| * [[https://www.scm.com/doc/ReaxFF/index.html|ReaxFF在线英文手册]] | |
| * [[https://www.scm.com/doc/ReaxFF/Included_Forcefields.html#forcefields|AMS-ReaxFF包含哪些力场]] | |
| * [[adf:meaningofparameters]] | |
| |
| </WRAP> | |
| |
| <WRAP half column> | |
| * [[adf:OptimizeFF]] | |
| * [[adf:OptimizeFF_crystal]] | |
| * [[https://www.scm.com/wp-content/uploads/Videos/OptimizingReaxFFParameters.mp4|MCFF方法优化力场视频教程（英文）]] | |
| * [[https://downloads.scm.com/distr/ReaxFF-force-field-fitting-CMA-ES.mp4|CMA-ES方法优化力场视频教程（英文）]] | |
| * [[https://www.scm.com/doc.trunk/Tutorials/Advanced/ReaxFF_parametrization_hands_on_tutorial.html?utm_source=december&utm_medium=email&utm_campaign=newsletter&utm_content=advancedReaxFF|CMA-ES方法优化力场文字教程（英文）]] | |
| |
| |
| </WRAP> | |
| </WRAP> | |
| |
| ------ | |
| <WRAP group> | |
| <WRAP half column> | |
| * **[[adf:noff]]** | |
| </WRAP> | |
| |
| <WRAP half column> | |
| * **[[adf:selectforcefield]]** | |
| </WRAP> | |
| </WRAP> | |
| |
| |
| ------ | |
| |
| <WRAP group> | |
| <WRAP half column> | |
| =====功能教程===== | |
| * [[adf:hybrid2020]] | |
| * [[adf:ExternalEF]] | |
| * [[adf:MDMC]] | |
| * [[https://www.scm.com/wp-content/uploads/Videos/ReaxFF_fbMC_MolGun.mp4|fbMC功能、分子枪功能视频教程（英文）]] | |
| * [[adf:同位素的设置]] | |
| * [[adf:temperaturecontrol]] | |
| * [[adf:RED]] | |
| * [[adf:GCMC2019]] | |
| * [[adf:MD-region]] | |
| * [[adf:changecell]] | |
| * [[adf:rdf_reaxFF]] | |
| * [[adf:EWALL]] | |
| * [[http://www.fermitech.com.cn/adf/reaxfflocaltemperature/|局域温度分布、原子电荷分布的可视化]] | |
| * [[adf:ereaxff_moleculargun|eReaxFF与分子枪功能（英文视频教程）]] | |
| * [[http://www.fermitech.com.cn/adf/adf_intro/newfunctionofreaxff2018|ReaxFF新功能：模拟、分析表面吸附反应]] | |
| * [[adf:PESofReax]] | |
| * [[adf:diffussionofthanol]] | |
| * [[https://downloads.scm.com/distr/reaxff-bond-boost-webinar.mp4|Bond Boost方法加速反应过程（英文视频）]] | |
| * [[https://downloads.scm.com/distr/SCM-Epoxy-Mechanical-Properties-with-ReaxFF.mp4|力学性质计算（英文视频）]] | |
| * [[https://www.scm.com/doc/ReaxFF/Properties.html#nemd-methods-for-thermal-conductivity|NEMD方法计算热导率（英文教程）]] | |
| </WRAP> | |
| |
| <WRAP half column> | |
| =====范例演示===== | |
| * [[http://video.fermihub.cn/422f6adb34ff4c88bb4e6d3e1f5a5aa8/02b408e2d5184f1dadaea6e775a6d956-7b9fff941b9aece85c5db4e9727d9d97-ld.mp4|案例：“乙烷燃烧的反应分子动力学模拟”]] | |
| * [[adf:simplestexample]] | |
| * [[adf:moleculargun1]] | |
| * [[adf:diffussion_reaxff]] | |
| * [[adf:voltageprofileofdischarging]] | |
| * [[adf:stress_ReaxFF]] | |
| |
| |
| =====建模===== | |
| * [[adf:moleculesonsurface]] | |
| * [[adf:creatsurfaceofliquid]] | |
| </WRAP> | |
| </WRAP> | |
