Project

General

Profile

Bug #1133

Charmm27 HIS Heme Bond pdb2gmx 'HIS1' error

Added by Grant Rotskoff about 4 years ago. Updated almost 3 years ago.

Status:
Closed
Priority:
Low
Assignee:
Category:
preprocessing (pdb2gmx,grompp)
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

When a HIS / Heme bond is detected by pdb2gmx in the Charmm27 ff, it fails to convert the 'HIS1' residue to 'HSD'. This is fixed by adding HIS1 HSD to aminoacids.r2b

Associated revisions

Revision 84d76486 (diff)
Added by Rossen Apostolov almost 3 years ago

Mapped HIS1 to HSD in charmm27.

Fixes #1133.

Change-Id: I6c289af9b58c8e7cd66f36982bf118505aa38f7d

History

#1 Updated by Gerrit Code Review Bot almost 3 years ago

Gerrit received a related patchset '1' for Issue #1133.
Uploader: Rossen Apostolov ()
Change-Id: I6c289af9b58c8e7cd66f36982bf118505aa38f7d
Gerrit URL: https://gerrit.gromacs.org/3511

#2 Updated by Rossen Apostolov almost 3 years ago

  • Status changed from New to Fix uploaded
  • Target version set to 5.0
  • Affected version set to 4.6

#3 Updated by Erik Lindahl almost 3 years ago

  • Status changed from Fix uploaded to Resolved

#4 Updated by Erik Lindahl almost 3 years ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF