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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Print torsion parameters when doing RMSD calculation and add torsion … #60

Open TimotheMelin opened 6 days ago

TimotheMelin commented 6 days ago

@leucinw the goal of the PR is to add to the torsion plot (energy plot) the final torsion parameters.

This is a first working test, but I foresee some issues when would have 9 differents torsion on the same rotatable bond