Opened 3 years ago

Closed 3 years ago

#7826 closed defect (fixed)

Charge addition problem for FRD

Reported by: michal.stolarczyk@… Owned by: Eric Pettersen
Priority: high Milestone:
Component: Structure Editing Version:
Keywords: Cc: meghan.mccarthy@…, kristen.browne@…
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Charge addition for FRD in 2AOJ gets 119 electrons whereas in Chimera it gets 120

Change History (1)

comment:1 by Eric Pettersen, 3 years ago

Resolution: → fixed
Status: assigned → closed

Due to an overzealous optimization, the backbone C of the FRD residue got the wrong atom type.

Fix: ​https://github.com/RBVI/ChimeraX/commit/41bc8857dacea2fe93c697251d085c9179d79fbe

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