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Created February 17, 2017 12:03
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Boosting RDKit molecular simulations through OpenMM: Villin minimization
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Villin_minimization.ipynb
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@tarungog
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hello did this ever get merged into RDKit master?

@khoroshyy
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Can it also run MD simulation or only minimization?
Thanks.
Petro.

@ptosco
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ptosco commented Jan 26, 2022

@khoroshyy This was a PoC that never got into master as I could not find the time to properly validate the results of the calculations (particularly MD with PME).

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