[EMAIL PROTECTED] wrote:
dG=dH-TdS
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
gromacs).
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.
Yep, agreed.
Mark
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