Testing issue with many atom for which big frag multipole is necessary

TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

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Testing issue with many atom for which big frag multipole is necessary #57

Open TimotheMelin opened 2 months ago

TimotheMelin commented 2 months ago

@leucinw we have a case where the bigmultipole is found on a C triple bond C (C#C), right now, the lFragmenterForDMA.py script does not account for this kind of issue.

I opened this PR to try to fix that.

I have the code to find the pattern working. Now we need to see until where do we cut