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TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Change smart strings for Amide torsion match #58

Open TimotheMelin opened 3 weeks ago

TimotheMelin commented 3 weeks ago

@leucinw The goal is to change the smart pattern for amide in order to not recognize AMIDE groups that have a nitrogen with only 2 bonds (N-)