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
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