[gmx-users] Fwd: Per species g_energy value

Apramita Chand apramita.chand at gmail.com
Wed Sep 5 07:29:43 CEST 2018

Dear All,
In my simulation system, I have one peptide with 10 cosolvent molecules and
989 water molecules. I want to have an idea of the interactions energies
between peptide-water, peptide-cosolvent etc. Using g_energy , if I obtain
a total of -687kJ interaction energy between peptide-water( coulomb+lr) ,
should I divide the value by no. of water molecules to get the value per
water molecule? Or is it a 'per peptide' value and cannot be divided by
no.of water molecules?
Please help.
Yours sincerely
Apramita Chand

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