ISISNeutronMuon / ISISNeutronMuon/MDMC
Handling Mixing Rules
Open
DL_POLY Interface
enhancement
LAMMPS Interface
P3
- Dominant language
- Python
- Stars
- 4
- Forks
- 0
- Avg merge
- 2d 4h
- Merged PRs (30d)
- 5
Description
**Is your feature request related to a problem? Please describe.**
By default will optimise cross-terms of parameters, however, it is common practice in MD to use potential mixing rules to create cross-terms from the interactions of the self-terms
https://en.wikipedia.org/wiki/Combining_rules
**Describe the solution you'd like**
- Create option to allow only optimising the self-terms for some potentials.
- Create option to pass mixing rules to the MD engine
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