Introduce the advanced sampling notebook into PySAGES #165
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Waiting for #164 |
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Updated to use Unbiased method. |
pabloferz
reviewed
Jul 20, 2022
pabloferz
reviewed
Jul 20, 2022
pabloferz
reviewed
Jul 20, 2022
Co-authored-by: Pablo Zubieta <8410335+pabloferz@users.noreply.github.com>
for more information, see https://pre-commit.ci
Co-authored-by: Pablo Zubieta <8410335+pabloferz@users.noreply.github.com>
for more information, see https://pre-commit.ci
pabloferz
reviewed
Jul 20, 2022
pabloferz
reviewed
Jul 21, 2022
pabloferz
reviewed
Jul 21, 2022
pabloferz
reviewed
Jul 21, 2022
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for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
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Jupytext uncollapse the section automatically. :( |
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I also find the "issue" with the free-energy of the umbrella sampling. When using a 3D bond potential we have to add a Jacobian correction to go from energy to free-energy. It was in the back of my mind, and it is much better now. |
sivadasetty
reviewed
Jul 25, 2022
sivadasetty
reviewed
Jul 25, 2022
sivadasetty
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Jul 25, 2022
sivadasetty
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Jul 25, 2022
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Thanks for the comments @sivadasetty. |
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@pabloferz @ricalessandri @gustavor101 we need to merge this ASAP |
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