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DSSP E and B characters do not match original Kabsch & Sander 1983 definitions #691

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drroe opened this issue Mar 20, 2019 · 4 comments
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DSSP E and B characters do not match original Kabsch & Sander 1983 definitions #691

drroe opened this issue Mar 20, 2019 · 4 comments
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drroe commented Mar 20, 2019

From the original paper:

“B” = residue in isolated beta-bridge 
“E” - extended strand. participates in beta-ladder

However, cpptraj uses E to mean parallel beta and B to mean anti-parallel. May want to introduce a keyword that brings output in line with DSSP definition.
@drroe drroe self-assigned this Mar 20, 2019
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Dear Sir,
Is this issue solved?

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drroe commented Aug 21, 2019

Not yet - I've been swamped with other projects for a while but I'm working on it now. The DSSP algorithm needs a bit more reworking beyond this issue, so it's taking a little longer than I had originally thought.

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drroe commented Aug 21, 2019 •
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The original email that sparked the issue (for my reference): http://archive.ambermd.org/201903/0181.html

@drroe drroe mentioned this issue Aug 30, 2019
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drroe commented Sep 3, 2019

Should now be addressed by #748. @saikat0003 please let me know if you see any problems.

@drroe drroe closed this as completed Sep 6, 2019
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