<br><br><div class="gmail_quote">On 6 September 2011 15:03, Justin A. Lemkul <span dir="ltr"><<a href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div class="im"><br>
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Juliette N. wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear users,<br>
<br>
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?<br>
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<br></div>
I assume you're not using constraints? Higher temperature induces bond excitation. Atoms move faster with increasing T, hence kinetic energy influencs bonded terms.<br></blockquote><div><br> Thank you. There are no constraints. At high T atoms move faster but can you please describe a little more why higher velocity leads to higher non bonded energies between particles? As for bonded terms, is that correct to say higher velocities is equivalent to larger deviations from equilibrium state of bonds, angles and dihedrals leasing to higher potential energies?<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;">
<br>
-Justin<br>
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Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | <a href="tel:%28540%29%20231-9080" value="+15402319080" target="_blank">(540) 231-9080</a><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.<u></u>vt.edu/Pages/Personal/justin</a><br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Thanks,<br>J. N.<br><br>