[gmx-users] Re: energy terms vs. temperature

Dr. Vitaly V. Chaban vvchaban at gmail.com
Wed Sep 7 00:42:02 CEST 2011

Hello Juliette:

If you observe such behavior, I would suggest just to decrease a
time-step. You should have the same energies at all temperatures.

The larger is a time-step, the larger is a deviation from the energy
minimum (bonded potentials). The larger is the deviation, the higher
energy/force arises in order to get back to the equilibrium.

Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216

> 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?
> Thanks for you comments,
> J.

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