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Bug #3375

Orires consistency check too strict

Added by David van der Spoel 8 months ago. Updated 7 months ago.

Status:
Closed
Priority:
Normal
Category:
mdrun
Target version:
Affected version - extra info:
Probably earlier versions affected too.
Affected version:
Difficulty:
uncategorized
Close

Description

The orientation restraint code checks whether there were molecules with more than one copy and bail out if so, even if there were no orientation restraints in that molecule (e.g. water).

To reproduce:

gmx mdrun -s md1.tpr

md1.tpr (267 KB) md1.tpr David van der Spoel, 02/12/2020 02:52 PM

Associated revisions

Revision c9a55080 (diff)
Added by David van der Spoel 7 months ago

Fixed bug in orires code that was checking too strict.

Added one test to see that input is accepted.

Fixes #3375

Change-Id: I0f64b386477b9a72f18c95fd977ac8cf5dbeeccd

Revision d4eeff04 (diff)
Added by David van der Spoel 7 months ago

Fixed bug in orires code that was checking too strict.

Fixes #3375

Change-Id: I0f64b386477b9a72f18c95fd977ac8cf5dbeeccd

Revision 183b1edb (diff)
Added by Eric Irrgang 7 months ago

Add document for containerization infrastructure.

Refs #3375

Change-Id: Ia734e6c448959a8d73c274847538e81a8c9191ce

History

#1 Updated by David van der Spoel 7 months ago

  • Status changed from New to Resolved

#2 Updated by Paul Bauer 7 months ago

  • Status changed from Resolved to Closed

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