interactions:angular_pair_potentials
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interactions:angular_pair_potentials [2018/01/06 10:39] – ↷ Page moved from angular_pair_potentials to interactions:angular_pair_potentials daniel | interactions:angular_pair_potentials [2018/01/06 11:04] (current) – daniel | ||
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- | The way the angular pair potentials are implemented is similar as how it was done for the MEAM potential. | + | The angular pair potentials are a combination of the regular pair potentials and a angular dependent term similar to MEAM: |
- | The Pair+Angles component is precisely | + | |
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- | Coulomb interactions are computed the same as in all the others electrostatic models. | + | With this approach it is possible to fit potentials such as this one [[http:// |
- | With this approach we can consider immediately potentials such as the one used [here](http:// | + | Or it can be used to consider non-bonded angular interactions as DL_POLY does for the three-body terms (see ' |
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- | Or we can use it to consider non-bonded angular interactions as DL_POLY does for the three-body terms (see ' | + | |
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- | In addition only for these interactions, | + | |
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- | I added a couple of new functions also, an harmonic (despite parabola can contain this, I think is useful to have the classic formula), a Born-Mayer function, and an _acos(r)_ harmonic. The latter, by applying | + | |
===== Number of potential functions ===== | ===== Number of potential functions ===== |
interactions/angular_pair_potentials.1515231549.txt.gz · Last modified: 2018/01/06 10:39 by daniel