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Add a molecule regrowth move for Monte Carlo #35

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g-bauer opened this issue Sep 8, 2016 · 0 comments
Open

Add a molecule regrowth move for Monte Carlo #35

g-bauer opened this issue Sep 8, 2016 · 0 comments

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@g-bauer
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g-bauer commented Sep 8, 2016

To sample intramolecular configurations of molecules, we should implement a "regrowth" or "rebuild" move for Monte Carlo Simulations.

Within the move, an interaction site of a molecule is randomly chosen and translated to a new position. From that single interaction site, neighboring sites are sequentially added using Rosenbluth/configurational bias sampling, which allows for effective sampling of large molecules.

@g-bauer g-bauer mentioned this issue Nov 30, 2016
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