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First run at a WIP Martini implementation #13

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merged 16 commits into from
Nov 23, 2023
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andrewtarzia
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This is a first attempt at using Martini beads in CGExplore.

This adds the ability write and read .itp files using https://github.com/maccallumlab/martini_openmm (a new dependancy if people want to use it).

Ultimately, I stopped short of testing the full usage because other things got in the way, but there are some quality of life improvements here too.

@andrewtarzia andrewtarzia merged commit e89c297 into main Nov 23, 2023
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@andrewtarzia andrewtarzia deleted the martini_implementation branch November 23, 2023 17:23
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