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 [2023/11/05 19:30] – liu.jun | adf:reaxams [2024/04/26 20:48] (当前版本) – liu.jun |
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* [[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]] | * [[https://www.scm.com/doc/OldReaxFF/_downloads/d7a52e6497a56f2d45060be77b3ff6ff/OldStandaloneReaxFF.pdf|ReaxFF2002版原始英文手册]] |
<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:stresstensorofreaxff]] | * [[adf:stresstensorofreaxff]] |
* [[adf:geooptunderstressreaxff]] | * [[adf:geooptunderstressreaxff]] |
| * [[adf:slabsandliquidsystem]] |
* [[adf:linearRegressionofgraph]] | * [[adf:linearRegressionofgraph]] |
* [[adf:setviloityforcertainregion]] | * [[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> |
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* [[adf:cvd|ReaxFF-Ge(001)上的氧化铝薄膜CVD形成模拟]] | * [[adf:cvd|ReaxFF-Ge(001)上的氧化铝薄膜CVD形成模拟]] |
* [[adf:PESExpClusterGrowthCo8]] | * [[adf:PESExpClusterGrowthCo8]] |
====Python==== | * [[adf:pesexploration]] |
* [[adf:reaxffcountbonds]] | * [[adf:pesexploration2]] |
| * [[adf:acereactionnetwork]] |
| * [[adf:isothermcurveofadsorption]] |
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====建模==== | ====建模==== |
* [[adf:highdensity]] | * [[adf:highdensity]] |
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| ====键级==== |
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| [[adf:bondorderofMovie]] |
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