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

[Juliette N.]

On 6 September 2011 15:42, Dr. Vitaly V. Chaban <vvchaban at gmail.com> wrote:

> 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.
>
> Dear Dr. Chaban,

Thank you for your message. I am using 1 fs as time step (no pressure
coupling, only NVT). I have seen some other papers where polymer chain
bonded and nonbonded terms increase with T. I am a little confused why you
think this should not be the case.

Thanks,

> --
> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
> Univ. Rochester, Rochester, New York 14627-0216
> THE UNITED STATES OF AMERICA
>
>
>
> > 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.
>



-- 
Thanks,
J. N.
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