[gmx-users] total energy of a protein

[Justin Lemkul]

On 6/5/18 5:12 PM, Saumyak Mukherjee wrote:
> Dear All,
>
> Is there any way of obtaining the total energy of a protein from GROMACS
> (including bond stretch, angle bend, dihedral, Coulomb,  LJ, Coulomb-14 and
> LJ-14) other than using gmx mdrun rerun?
> ‌

No, because there's no built-in way to decompose the energy. This 
quantity is totally non-physical by itself.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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