[gmx-users] Energy Information

[Sekwan Oh]

Dear gmxeers,

The system currently I am looking into is the polypeptide molecules in a 
water box.
I would like to understand the energetics from "ener.edr",  where I have 
couple of naive questions to ask.

I found there are 3 columns such as "Energy", "Av. Energy" and "Sum Energy" 
which don't look like have any correlation with each other.
(seen from the orders of energies)

My questions are,

1. Which column is representing the energy that we should rely on? (This 
must be a stupid question.. what does each column represent?)
2. Can we obtain the energy of only polypeptide(solute) molecules not that 
of the whole system (solute molecule + waters)?

Thank you always.

Regards,

Sekwan