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Bug #463

g_confrms mangles the occupancy field with -bfac

Added by Erik Marklund over 9 years ago. Updated over 9 years ago.

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

When g_confrms is called as follows:

g_confrms -f1 dump_Mb_W.pdb -f2 dump_Mb_0.pdb -o fkup.pdb -bfac -n1 MbW.ndx -n2 Mb0.ndx

and the index groups used consists of the C-alphas xcept for the first three residues, the occupancy field is written all wrong. In my case I get zeroes for all atoms, except for the atoms in the index groups, which get an occupancy of 13.02. If I do the same thing without -bfac, of if I chose all C-alphas, I gett 1.00 in for all atoms. Exotic, eh?

I'll get cracking on this bug myself.

History

#1 Updated by Erik Marklund over 9 years ago

Correction. I get zero occupancy for most of the atoms, and a 13.02 here and there, but not always for the atoms in the index groups.

#2 Updated by Erik Marklund over 9 years ago

Fixed. I just set the occupancy to 1.00. This, of course, solved the problem.

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