[gmx-users] gmx enenrgy
jalemkul at vt.edu
Thu Jan 18 13:41:40 CET 2018
On 1/18/18 12:38 AM, kordzadeh at aut.ac.ir wrote:
> Hi all
> when we use "gmx energy" what is the difference between LJ-(SR), LJ-14, Coulomb-14, Coulomb(SR)?
> those mentioned energies, give us energy interaction of total system. right?
Not necessarily, because there may be long-range terms from PME or
> if I want to determine interaction enenrgy for example, LJ, between two special species, not in total system, what should I do?
Define energygrps in the .mdp file and re-evaluate the energies of the
trajectory with mdrun -rerun. Note that for most force fields, this
value has no physical significance.
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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