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Bug #264

g_order not producing order parameters

Added by Alan Dodd almost 11 years ago. Updated almost 11 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=328)
TAR of input files and script used.

All pre-3.3 files I have can be processed quite happily with a version of g_order from 3.2.1, but I can't seem to get 4.0 (or 3.3.1) to produce the basic order.xvg. I've tried specifying all carbons to be calculated in a single group - order.xvg never gets produced. Specifying each equivalent atom in a different group, as worked for 3.2.1, doesn't work either - it only asks for one group, and even if you specify one group to just give it one type of carbon, that still doesn't produce order.xvg, just sg-ang and sk-dist.

bugzilla_order.tar (8.31 MB) bugzilla_order.tar TAR of input files and script used. Alan Dodd, 12/01/2008 07:12 PM

History

#1 Updated by David van der Spoel almost 11 years ago

I have reproduced the bug. Looking into it.

#2 Updated by David van der Spoel almost 11 years ago

This has now been fixed in CVS by making the output files for the -Sg and -Sk option optional (ffOPTWR instead of ffWRITE).

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