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Bug #458

g_membed apparent bugs

Added by Peter Kasson over 9 years ago. Updated over 9 years ago.

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

Two issues with g_membed:

1. -zinit 0.3 -zend 1.0 appears not to scale the z coordinates back up correctly--z coordinates are still squished in the output frame.

2. If the topology and coordinates have molecules in the following order:
INS_A 5
POPC X
INS_B 1
SOL Y

And the index group for insertion is INS_A | INS_B, rm_bonded() will not tag INS_B for removal. Apparently the first atom in INS_B fails the bINS check, but I wasn't able to pin down why. I manually checked the index groups against the coordinate indices.

Unfortunately, I don't have a good simple test system prepared for these issues (they occurred with a production system in git-current gromacs).

Associated revisions

Revision 90437556 (diff)
Added by Maarten Wolf over 9 years ago

fix bugzilla report #458 (g_membed)

History

#1 Updated by Berk Hess over 9 years ago

This bug has been fixed by Maarten Wolf on July 5th.

Berk

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