Why it cannot calculate the "total energy" when runs "gmx mdrun -rerun"?

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1

GROMACS version: 2020
GROMACS modification: No
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Hi, everyone!

When I use “gmx energy -f *.edr” to analyze the energy of a MD simulation, I can get the option “total energy” for the dialog box. But if I perform “gmx mdrun -rerun *.xtc” f the generate the .edr file, then, it doesn’t have the “total energy” option in the following “gmx energy -f *.edr” operation.

Could you tell me why this happens and how can I calculate the “total energy” of a .edr file generated by “gmx mdrun -redun”?

Many thanks and best,

Tim

2

XTC files do not store velocities, so you cannot compute kinetic energy with mdrun -rerun. Since the total energy would therefore be equal to the potential energy (since KE = 0 in this case), it is not something you can or should select.

3

Thank you very much!
Tim