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Bug #66

graph problem with distance restraints

Added by David van der Spoel over 13 years ago. Updated over 12 years ago.

Status:
Closed
Priority:
High
Category:
analysis tools
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Analysis tools will bail out upon reading a tpr file with distance restraints
with the following error:

Fatal error:
More than 8 graph edges per atom (atom 19)

History

#1 Updated by no name over 13 years ago

Although the bug can be partially resolved changing the peroidic boundary
conditions to pbc = full and using the LINCS constraint algorithm, the problem
remains to be resolved...

#2 Updated by David van der Spoel over 12 years ago

Fixed in CVS for 3.3 and 4.0. The number of bonds is now unlimited, but this
does mean one can get inconsisten shift messages when a distance is larger than
half the box size.

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