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 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. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
