[gmx-users] Regarding -nmol option

Apramita Chand apramita.chand at gmail.com
Fri Jun 22 09:19:35 CEST 2018

Dear All,
In computing interaction energies between groups from g_energy, the -nmol
option needs an integer argument that ( as mentioned)  should be equal to
total no of particles in the system.

So if I have a protein-urea-water solution of a single protein, 15 urea and
984 water molecules, for protein-urea interaction energy, what should -nmol
No.of protein+urea molecules?
Or total number of molecules, including water??

Again for protein-water interaction energies, -nmol should be protein+
water molecules or total number of molecules?

Yours sincerely

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