Opened 33 hours ago

Closed 26 hours ago

#19727 closed defect (fixed)

Minimization template failure

Reported by: Eric Pettersen Owned by: Eric Pettersen
Priority: moderate Milestone:
Component: Structure Editing Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Complaint about duplicate template with attached session

Attachments (1)

Oxydifficidin.cxs​ (11.8 KB ) - added by Eric Pettersen 33 hours ago.

Download all attachments as: .zip

Change History (2)

by Eric Pettersen, 33 hours ago

Attachment: Oxydifficidin.cxs​ added

comment:1 by Eric Pettersen, 26 hours ago

Resolution: → fixed
Status: assigned → closed

I don't think OpenMM likes non-unique names in a residue, and the minimization code was also not handling them right either.

Fix: ​https://github.com/RBVI/ChimeraX/commit/238640dc3a3097b6f852df8c82e39ee31dd27eb6

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