Multistate sampling tutorials - #55
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epretti
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Aug 5, 2026
| "\n", | ||
| "Our focus in this tutorial has been on how to use `ExpandedEnsembleSampler`, not on how to analyze an umbrella sampling simulation. If you want to learn more about that, there is another tutorial that goes into much more detail about it.\n", | ||
| "\n", | ||
| "# Links\n", |
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This should be made a ## for a 2nd level heading, otherwise it shows up as an extra entry in the tutorials page
| "source": [ | ||
| "import numpy as np\n", | ||
| "\n", | ||
| "states = [{'temperature':t*kelvin} for t in np.geomspace(300.0, 450.0, 20)]" |
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Would a comment about why geometric spacing is typically used for a temperature schedule be beneficial to people who might be less familiar with replica exchange?
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This is a first draft of the new tutorials on multistate sampling.
The links to the API documentation point to the development version, since these are new classes. Once the 8.6 documentation is online, we should update the links to change
developmenttolatest.