[gmx-developers] variable "ener" in "md.c"

Omer Markovitch omermar at gmail.com
Wed Sep 10 10:46:22 CEST 2008

As I understand, in the file "md.c", the function "do_md(...)" is the main
function for MD, where equations of motion are integrated, and trajectory &
log are printed.
The 13th argument for this function is "real ener[]".
I would like to know what is the order of the ener array. Any help is
I suspect that each location holds the energy per type, for example - [0]
might hold total energy, [1] might hold the bonds, etc`.
If I am wrong, then I must regress to a previous questions - how do energies
are defined and stored in the variables?
Thank you, Omer Markovitch.

Koby Levy research group,
Weizmann Institute of Science.
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