[gmx-users] inconsistency in obtained temperature values by traj and g_energy tools

[Rasoul Nasiri]

Hi,

Can anybody tell me why these two tools give different temperature values
based on same trajectory and input files?


1- g_energy_d -f md_shor.edr -s topol_shor.tpr -o T.xvg

     0.000000  508.066786
    1.000000  496.066137
    2.000000  501.665712
    3.000000  498.809896
    4.000000  499.838636
    5.000000  498.828986
    6.000000  500.653778


2- g_traj -f md_shor.trr -s topol_shor.tpr -ot T-.xvg

 0      338.107
 1      334.99
 2      338.707
 3      336.785
 4      337.642
 5      337.062
 6      338.132


the desired temperature was 500 K in mdp file.


Thanks,
Rasoul