[gmx-users] energy terms vs. temperature
joojoojooon at gmail.com
Tue Sep 6 21:39:54 CEST 2011
On 6 September 2011 15:03, Justin A. Lemkul <jalemkul at 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 that correct
to say higher velocities is equivalent to larger deviations from equilibrium
state of bonds, angles and dihedrals leasing to higher potential energies?
> 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
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