[gmx-users] energy terms vs. temperature

[Justin A. Lemkul]

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

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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