[gmx-users] Energy Information
ohsk75 at stanford.edu
Tue Aug 3 08:05:50 CEST 2004
The system currently I am looking into is the polypeptide molecules in a
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.
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