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rinikerlab / Ensembler

Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, comparability, and reproducibility of scientific code developments.

https://rinikerlab.github.io/Ensembler/index.html

MIT License

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addUnits #60

Closed RiesBen closed 1 year ago

RiesBen commented 2 years ago

In this PR, the full unit integration should happen.

Todo:

[ ] Potentials:
- [x] 1D
- [ ] 2D
- [ ] ND
[ ] System
[ ] Integration
[ ] Conditions
[ ]

MTLehner commented 2 years ago

@SchroederB looks already pretty cool! Gonna have a look at the 2d case

RiesBen commented 2 years ago

after consideration I want to include the units to chemistry #59 to seperate the potentials from physical/chemical use cases.