Dear all,<br>
<br>
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.<br>
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 didnīt reached this value?? I wait for kind
informations.<br>
Thanks for your attention,<br>
Best regards,<br>
Fernando Mattio<br>