[gmx-users] energy terms vs. temperature

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 6 21:03:41 CEST 2011

Juliette N. wrote:
> Dear users,
> I have a short question about temperature dependence of enregy terms i.e 
> bonds, angles, torsions, vdw , electorstatics. I am curious why these 
> energies increase with T. Especially bonded terms that have no 
> temperature dependence in the functional form ( force constants), why 
> all bonded energy terms are increasing with T?

I assume you're not using constraints?  Higher temperature induces bond 
excitation.  Atoms move faster with increasing T, hence kinetic energy influencs 
bonded terms.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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