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OpenMM script builder plugin #343

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merged 1 commit into from
Apr 29, 2020
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badarsh2
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@badarsh2 badarsh2 commented Aug 1, 2018

image
Adapted from http://builder.openmm.org
In addition to the script, coordinate file is also generated if the format is supported.


Signed-off-by: Adarsh Balasubramanian badarsh2@gmail.com

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Signed-off-by: Adarsh Balasubramanian <badarsh2@gmail.com>
@ghutchis
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@cryos - just checked with the current CI and this builds cleanly. I'd like to merge this:
https://github.com/ghutchis/avogadrolibs/actions/runs/90434567

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Not had a chance to put it through its paces, but clean build, and it would be great to use OpenMM more.

@ghutchis ghutchis merged commit 850b52f into OpenChemistry:master Apr 29, 2020
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3 participants