[gmx-users] gmx hbond -tu error

Marcelo Depólo marcelodepolo at gmail.com
Mon May 1 16:15:45 CEST 2017


I am running ACF calculations in gmx hbond tool in 5.0.7 version.

When running:

gmx hbond -s mol.tpr -f mol.xtc -tu ns -b 0 -e 10 -ac acf_0-10ns.xvg


gmx hbond -s mol.tpr -f mol.xtc -b 0 -e 10000 -ac acf_0-10ns.xvg

The results given for the ACF are completely different (example: CHI^2 =
0.000347 and CHI^2 = 22.9131, respectively). It seems -tu flag is not
working properly here.

Still, all graphs generated make sense (going until 5ns, the half of
trajectory time analyzed).

Does anyone already encountered this error?


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