[gmx-users] total energy of a protein

Justin Lemkul jalemkul at vt.edu
Wed Jun 6 01:06:32 CEST 2018

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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