<br><br><div class="gmail_quote">On 6 September 2011 15:42, Dr. Vitaly V. Chaban <span dir="ltr"><<a href="mailto:vvchaban@gmail.com" target="_blank">vvchaban@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello Juliette:<br>
<br>
If you observe such behavior, I would suggest just to decrease a<br>
time-step. You should have the same energies at all temperatures.<br>
<br>
The larger is a time-step, the larger is a deviation from the energy<br>
minimum (bonded potentials). The larger is the deviation, the higher<br>
energy/force arises in order to get back to the equilibrium.<br>
<font color="#888888"><br></font></blockquote><div>Dear Dr. Chaban,<br><br>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. <br>
<br>Thanks,<br></div><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex"><font color="#888888">
--<br>
Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.<br>
Univ. Rochester, Rochester, New York 14627-0216<br>
THE UNITED STATES OF AMERICA<br>
</font><div><br>
<br>
<br>
> Dear users,<br>
><br>
> I have a short question about temperature dependence of enregy terms i.e<br>
> bonds, angles, torsions, vdw , electorstatics. I am curious why these<br>
> energies increase with T. Especially bonded terms that have no temperature<br>
> dependence in the functional form ( force constants), why all bonded energy<br>
> terms are increasing with T?<br>
><br>
</div><div><div></div><div>> Thanks for you comments,<br>
> J.<br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br>Thanks,<br>J. N.<br><br>