On 6 September 2011 15:42, Dr. Vitaly V. Chaban <vvcha...@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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