[gmx-users] total energy of a protein
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.
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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