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pylelab / USalign

Universal Structure Alignment of Monomeric and Complex Structure of Nucleic Acids and Proteins
https://zhanggroup.org/US-align/
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suggestion #17

Closed yoavatsmonraz closed 1 year ago

yoavatsmonraz commented 1 year ago

Dear Sir/Madam, thank for making this code available, its truly an excellent tool for structural biology. However, I'd like to suggest a modification to the code that would allow instead of a single atom to define a residue, would instead allow a few ASL like language as is implemented in NAMD/AMBER/MDtraj which would allow greater flexibility in the application of the code. All the best, Y

kad-ecoli commented 1 year ago

Dear user, Your suggestion is not that easily implementable. The TM-score is only calibrated for using one single atom per residue. Using more atoms will require a re-calibration of the d0 factor, which is not trivial.