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Propose Using 10 instead of 9 for Segment Length in Fragment Memory #31

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RebekahWang781 opened this issue May 22, 2024 · 0 comments

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@RebekahWang781
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Hi

I think the segment length should be 10 instead of 9 in fragment memory (fragmentLength).
https://github.com/npschafer/openawsem/blob/master/openawsem/scripts/mm_create_project.py#L287

Given that we have min_seq_sep=3 and max_seq_sep=9, the sequence separation (seq_sep) should between 3 and 9.
https://github.com/npschafer/openawsem/blob/master/openawsem/functionTerms/templateTerms.py#L71

However, a segment length of 9 residues won't cover cases where the sequence separation equals 9. I printed all the residue IDs used in fragment_memory_term and found that the largest sequence separation is 8.
FrequencyOfSeqSep

So I would like to propose using 10 instead of 9 as segment length when creating the fragment memory library.

Please let me know if I missed something.

@luwei0917 @npschafer

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