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Compare OpenMM and HOOMD for performance and ease of use #18

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ctk3b opened this issue Aug 4, 2015 · 1 comment
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Compare OpenMM and HOOMD for performance and ease of use #18

ctk3b opened this issue Aug 4, 2015 · 1 comment

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@ctk3b
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ctk3b commented Aug 4, 2015

Until HOOMD becomes a properly importable package, it might be easier to play with OpenMM because we could call it directly within Python. It also happens to be easier to install for now (until HOOMD gets a conda package). My main question is does the run command release the GIL or are there other ways to launch multiple simulations without having to go out to a file. If it is indeed simple, then performance is the next question.

The basics are outlined here and tabulated functions are added via CustomNonbondedForces.

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ctk3b commented Jun 13, 2017

See #26

@ctk3b ctk3b closed this as completed Jun 13, 2017
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