[gmx-users] g_energy average --- bug?

Fernando Mattio mattiofer at gmail.com
Thu Mar 2 10:49:38 CET 2006

   Dear all,

   Looking at xmgrace graphics of temperature in function of time I clearly
observe that the temperature in my 200,0 ps simulation was almost always
between 261 K and 263,5K. Looking then the file  md_T.xvg (file of
temperature values during the time, that I got using g_energy), only the 0,1
first ps had different values next to 280 K, and all the other values where
between 261 K and 263,5K. That is the very beggining, it should not affect
that much the average.
   However, the average that I got from g_energy was 264,694 K. I really can
not understand why this difference, it should be some value between 261 K
and 263,5K. Is it a bug from g_energy? Should I trust in this average even
knowing that the temperature accordind to the temperature file didn´t
reached this value?? I wait for kind informations.
   Thanks for your attention,
   Best regards,
   Fernando Mattio
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