AlexandriaChemistry / AlexandriaChemistry/ACT
12-6-4 Potential
Aperta
enhancement
- Lingua principale
- C++
- Stelle
- 18
- Fork
- 3
- Merge medio
- 42m
- PR unite (30g)
- 12
Descrizione
Implementation of 12-6-4 potential.
This potential function was used in OPLS2020 for description of cation-pi interactions: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00847. The term (1/r⁴) that accounts for ion-induced dipole interactions
Other ref: https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.721960/full
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