[gmx-users] g_bar bug with temperature

Tom Kirchner tomkirch at mis.mpg.de
Tue Mar 6 08:58:30 CET 2012

Dear all,

I made a free energy calculation and want to evaluate my data with
g_bar. But when I am using g_bar on my .xvg files I get an error of the

      Temperature in file md_0.35.xvg different from earlier files or setting

All simulations were performed at temperature 298.15 K, this number is
also written in the .xvg files and the same for all of them. An older
setup worked fine a the temperature of 300 K. After I changed the
temperature of my new files also to 300 K, g_bar now works.

Is it possible, that g_bar can not handle real numbers?

Tom Kirchner

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