[gmx-users] REMD problem in concept
Mark.Abraham at anu.edu.au
Wed Dec 3 17:19:17 CET 2008
chris.neale at utoronto.ca wrote:
> so as T increases, so does the entropic contribution to the free energy
> (=available energy). The potential energies stay the same when using a
> temperature-independent forcefield (like all of the ones that come with
That's not quite right. The average total energy (H, above) increases
with T, and the equipartition theorem requires that for a typical MD
system in thermal equilibrium, some of that energy must go to increased
average PE. The form of the forcefield doesn't change, of course. This
KE-PE-TE behaviour can be readily observed in an REMD simulation and is
documented in various graphs in various REMD papers.
> Your system will easily cross barriers on the order of KbT and thus
> barriers are more easily crossed at higher temperature.
> Nearly every RE paper has an introductory section that goes over these
> topics in more or less detail. I suggest that you read the introduction
> and theory sections of about 10 of them and you should by then
> understand it very well.
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