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:reaxams [2023/10/05 22:06] – liu.jun | adf:reaxams [2024/04/26 20:48] (当前版本) – liu.jun |
---|
<WRAP group> | <WRAP group> |
<WRAP half column> | <WRAP half column> |
* [[adf:meaningofparameters]] | |
* [[https://www.scm.com/doc/ReaxFF/Included_Forcefields.html|AMS-ReaxFF包含哪些力场]] | * [[https://www.scm.com/doc/ReaxFF/Included_Forcefields.html|AMS-ReaxFF包含哪些力场]] |
* **[[https://www.scm.com/doc/params/examples/examples.html|用Advanced WF模块的ParAMS优化、拟合ReaxFF力场]]** | * **[[https://www.scm.com/doc/params/examples/engine_index.html#|用Advanced WF模块的ParAMS优化、训练ReaxFF力场]]** |
* [[https://www.scm.com/doc/ReaxFF/index.html|ReaxFF在线英文手册]] | * [[https://www.scm.com/doc/ReaxFF/index.html|ReaxFF在线英文手册]] |
| * [[https://www.scm.com/doc/OldReaxFF/_downloads/d7a52e6497a56f2d45060be77b3ff6ff/OldStandaloneReaxFF.pdf|ReaxFF2002版原始英文手册]] |
</WRAP> | </WRAP> |
| |
<WRAP half column> | <WRAP half column> |
| * [[adf:meaningofparameters]] |
* [[adf:reaxff模块计算过程中的常见问题及解决]] | * [[adf:reaxff模块计算过程中的常见问题及解决]] |
* **[[adf:noff]]** | * **[[adf:noff]]** |
<WRAP half column> | <WRAP half column> |
====功能教程==== | ====功能教程==== |
| * [[adf:crystalandsurface]] |
* [[adf:nvtnptnve]] | * [[adf:nvtnptnve]] |
* [[adf:relaxationbeforemd]] | * [[adf:relaxationbeforemd]] |
* [[adf:pesofreaxff]] | * [[adf:pesofreaxff]] |
| * [[adf:shakeofmd]] |
* [[adf:simplemdofreaxams]] | * [[adf:simplemdofreaxams]] |
* [[adf:sinkofreaxmd]] | * [[adf:sinkofreaxmd]] |
* [[adf:molgunofareaxms]] | * [[adf:molgunofareaxms]] |
* [[https://www.scm.com/doc/Tutorials/MolecularDynamicsAndMonteCarlo/MoleculeGunSimulationCVD.html|ReaxFF-Ge(001)上的氧化铝薄膜CVD形成模拟]] | |
* [[adf:TSSofReaxFF]] | * [[adf:TSSofReaxFF]] |
* [[adf:cross-linkingratio]] | * [[adf:cross-linkingratio]] |
* [[adf:stresstensorofreaxff]] | * [[adf:stresstensorofreaxff]] |
* [[adf:geooptunderstressreaxff]] | * [[adf:geooptunderstressreaxff]] |
| * [[adf:slabsandliquidsystem]] |
* [[adf:linearRegressionofgraph]] | * [[adf:linearRegressionofgraph]] |
| * [[adf:setviloityforcertainregion]] |
| * [[https://www.scm.com/doc/Tutorials/MolecularDynamicsAndMonteCarlo/SnappingPolyacetylene.html|应力-应变曲线:断裂点]] |
| ====Python==== |
| * [[adf:reaxffcountbonds]] |
</WRAP> | </WRAP> |
| |
* [[adf:expansion]] | * [[adf:expansion]] |
* [[https://www.bilibili.com/video/BV1Za411T76V|ReaxFF模拟煤的热解]] | * [[https://www.bilibili.com/video/BV1Za411T76V|ReaxFF模拟煤的热解]] |
| * [[adf:cvd|ReaxFF-Ge(001)上的氧化铝薄膜CVD形成模拟]] |
====Python==== | * [[adf:PESExpClusterGrowthCo8]] |
* [[adf:reaxffcountbonds]] | * [[adf:pesexploration]] |
| * [[adf:pesexploration2]] |
| * [[adf:acereactionnetwork]] |
| * [[adf:isothermcurveofadsorption]] |
| |
====建模==== | ====建模==== |
* [[adf:highdensity]] | * [[adf:highdensity]] |
| |
| ====键级==== |
| |
| [[adf:bondorderofMovie]] |
| |
| |