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Bug #265

Need grompp warning when disre = no removes explicit distance restraints

Added by Mark Abraham almost 11 years ago. Updated almost 11 years ago.

Status:
Closed
Priority:
Normal
Assignee:
Erik Lindahl
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

The behaviour of disre = no in removing explicit distance restraints is somewhat counter-intuitive. I think the usability of this feature would be improved if grompp wrote a "note" to this effect. Chris Neale would agree: http://www.gromacs.org/pipermail/gmx-users/2008-December/038408.html

History

#1 Updated by Berk Hess almost 11 years ago

There was already a line on this in the grompp output,
but that easily gets lots because grompp prints a lot of stuff.
Since I implemented notices for 4.0, this is indeed a good idea.
I changed it for 4.0.3:

NOTE 2 [file unknown, line unknown]:
disre = no, removed 104 distance restraints

NOTE 3 [file unknown, line unknown]:
orire = no, removed 33 orientation restraints

Berk

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