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Bug #136

Give grompp warning when user temperature-couples a small group to a thermal bath

Added by Mark Abraham over 12 years ago. Updated over 12 years ago.

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

Description

Using an heuristic such as when the user requests 3 or more T-coupling groups,
and and the smallest is less than 10% of the size of the smaller of the other
two groups, then they are likely to be doing erroneous T-coupling to a group of
ions that's too small to really want to do T-coupling on. A warning from grompp
may save some users finding problems later on. There are probably more cunning
tests for this sort of problem :-)

History

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

Implemented in 3.3 and 4.0

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