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Bug #402

g_dist and vsite

Added by ilya Chorny over 9 years ago. Updated over 9 years ago.

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

Created an attachment (id=443)
tpr,xtc,ndx

g_dist returns not a number when calculating the distance between CA and CB of an ALA residue. Note vsites are used in the trajectory. Attached are the xtc, tpr, and ndx files. The last two entries of the ndx are for ALA13.

files.tar (18.3 MB) files.tar tpr,xtc,ndx ilya Chorny, 03/09/2010 09:03 PM

History

#1 Updated by David van der Spoel over 9 years ago

I can not reproduce this in the latest head branch. I tried:

echo 31 32 | g_dist -s -n -f traj_test.xtc

[kahlo:bugzilla/402] % tail -1 dist.xvg
0.0000000 0.1524665 -0.0950003 -0.1139998 -0.0350001

What did you do exactly to get this bug?

#2 Updated by Berk Hess over 9 years ago

I fixed this partially some time ago, but forgot to update bugzilla.
g_dist now works correctly for groups of single vsites,
not for a group of, for instance, only 2 vsites.

Berk

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