ISISNeutronMuon / ISISNeutronMuon/MDMC
Autoequilibrate using external packages or other methods
Open
enhancement
PT
- 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.**
Currently there is an implementation to automatically equilibrate an MD simulation using the KPSS test. Might be worth taking a looking other methods (e.g. https://doi.org/10.1021/acs.jctc.5b00784) or just use external packages like https://github.com/fjclark/red.
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