Testing issue with many atom for which big frag multipole is necessary#57
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TimotheMelin wants to merge 10 commits intoTinkerTools:masterfrom
Open
Testing issue with many atom for which big frag multipole is necessary#57TimotheMelin wants to merge 10 commits intoTinkerTools:masterfrom
TimotheMelin wants to merge 10 commits intoTinkerTools:masterfrom
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@leucinw we have a case where the bigmultipole is found on a C triple bond C (C#C), right now, the 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 |
…triple bond is found
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