Wrong atom type for terminal Gly in multiple chains

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Tinker: Software Tools for Molecular Design

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Wrong atom type for terminal Gly in multiple chains #148

Closed zjing7 closed 5 months ago

zjing7 commented 6 months ago

When there are two chains, one of the alpha Hs of the C-terminal GLY of the first chain and the N-terminal GLY of the second chain will be assigned non-terminal atom type by PDBXYZ. This bug affects amber99sb which has different types for terminal and non-terminal alpha H. See the attached example. Gly.tgz

This is similar to #141

jayponder commented 5 months ago

This is fixed. Sorry it took so long- I completely forgot about it, and just today noticed the issue again.. The GLY issue here and the PRO issue you found earlier are, I believe, the only problems of this type.