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galaxycomputationalchemistry / galaxy-tools-compchem

:mega: Galaxy Tools for Computational Chemistry
Apache License 2.0
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Modtop #145

Closed thepineapplepirate closed 2 years ago

thepineapplepirate commented 2 years ago

this new tool adds new information to a system's topology file. This will be very useful especially for systems that were setup outside of gromacs, in amber or charmm and then converted over.

bgruening commented 2 years ago

@thepineapplepirate any problems with that one? Was on my way to review it :-)

thepineapplepirate commented 2 years ago

@thepineapplepirate any problems with that one? Was on my way to review it :-)

Hey man no problem, there's just a couple of changes I'm going to make, as well as add another tool, and make it part of the same PR. Thanks!