I ask the question because I wonder why people don't use implicit solvent
now. Thank you for your help. Maybe I should learn more about basic
knowledge to fully understand your answers.
Best regards,
Dading Huang
On Thu, Jun 8, 2017 at 9:19 AM, David Case <david.case.rutgers.edu> wrote:
> On Wed, Jun 07, 2017, Robert Molt wrote:
> >
> > I have a neophyte question with regard to the current thread. Ignore the
> > issue of faithfully representing the electronic environment in implicit
> > solvation. To what extent can implicit solvation ever be used if one
> > wishes to describe the entropy of a system? If phase space does not need
> > to be "traversed" with proper sampling, because the electronic
> > environment "instantaneously" transmits the new proper "field," doesn't
> > this cause a problem?
>
> The continuum model estimates the solvation free energy, which includes
> both enthalpic and entropic terms.
>
> >
> > I understand, factually, that people use implicit solvation and estimate
> > entropy all the time, but it is not obvious to me what logic allows one
> > to escape the above issue.
>
> When people talk about "entropy" in implicit solvent models, they are
> almost
> always refering to the configurational entropy of the solute, whose
> conformations are being explicitly sampled. Entropy terms arising from the
> solvent are "hidden" inside the solvation free energy term.
>
> ...hope this helps...dac
>
>
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Received on Wed Jun 07 2017 - 19:30:03 PDT
