Juliette N. wrote:
On 6 September 2011 15:03, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@vt.edu>> wrote:
Juliette N. wrote:
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?
I assume you're not using constraints? Higher temperature induces
bond excitation. Atoms move faster with increasing T, hence kinetic
energy influencs bonded terms.
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
Probably because they are more likely to collide and/or come in closer contact.
that correct to say higher velocities is equivalent to larger deviations
from equilibrium state of bonds, angles and dihedrals leasing to higher
potential energies?
It's all about competing forces. Atoms have higher kinetic energy at higher
temperature and so they can move faster. Bonds work in opposition to atoms
moving apart, so yes, there is some larger degree of deviation at higher T.
-Justin
Thanks,
-Justin
--
==============================__==========
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
<tel:%28540%29%20231-9080>
http://www.bevanlab.biochem.__vt.edu/Pages/Personal/justin
<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
==============================__==========
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--
Thanks,
J. N.
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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