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Becksteinlab
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MDPOW
Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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Add test to verify that dihedral analysis plots are labeled with the correct molecule and dihedral atom group
#238
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cadeduckworth
closed
1 year ago
cadeduckworth
commented
1 year ago
link to new automated dihedral analysis for plots/figures once 217 is merged
cadeduckworth
commented
1 year ago
@orbeckst
Updated To-Do
manually verify that all of the dihedral atom groups, atom indices, and bond indices are correct for both examples from the testing resources (MDAnalysis/RDKit consistency check)