[gmx-users] Interpreting energy drift

[Chetan Mahajan]

Dear All,

I want to know how to interpret differences in energy drift. I am comparing
energy drifts with respect to position restraints. In system 1, i have
following:

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Position Rest.              6782.57        7.4    169.619   -54.0742
 (kJ/mol)

In system 2, I have following:

Energy                      Average   Err.Est.       RMSD  Tot-Drift
-------------------------------------------------------------------------------
Position Rest.              6748.74         22    165.176   -156.894
 (kJ/mol)

So I understand that energy drift is a energy change artifact due to
numerical integration processes.
I am not sure about the ballpark values.

Which one in above is serious? why?

Thanks
Chetan