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Bug #335

g_nmens does not write trajectories

Added by Ran Friedman over 10 years ago. Updated about 10 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

g_nmens does not write trajectories for GMX 4.0.4 (I tried also 4.0.2 and got the same).

example:
echo 0 | g_nmens v eigenvec.trr -e eigenval.xvg -s nma.tpr -o ensemble.xtc
------------------------------------------------------

Program g_nmens, VERSION 4.0.4
Source code file: trxio.c, line: 243

Fatal error:
Sorry, write_trxframe_indexed can not write tpa
-------------------------------------------------------

I think the error is in line 117: { efTRO, "-o", "ensemble", ffWRITE }

replacing efTRO with efTRX seems to solve the problem.

Ran.

History

#1 Updated by Berk Hess about 10 years ago

I fixed this for 4.0.6.
The efTRX lower in the file has to be replaced with efTRO.

Berk

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