[gmx-users] Onsager coefficient

[Sina Omrani]

As far as I know, the Onsager coefficient is used to calculate MS diffusion
coefficient that is a microscopic property. Then we can use this MS
coefficient and relate it to macroscopic properties that we already have
experimentally.

On Tue, 31 Mar 2020 at 11:05, David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> Den 2020-03-31 kl. 08:17, skrev Dallas Warren:
> > 3.5.9 Onsager Relations
> > https://www.iue.tuwien.ac.at/phd/mwagner/node44.html
> >
> > See 3.146 and 3.147
>
> Thanks, I admit I am not familiar with this stuff, but seeing that this
> falls under the heading "Macroscopic Transport Models", what is the
> point in a microscopic simulation context? To prove or disprove or
> compare to the analytical relations?
>
> >
> > Catch ya,
> >
> > Dr. Dallas Warren
> > Drug Delivery, Disposition and Dynamics
> > Monash Institute of Pharmaceutical Sciences, Monash University
> > 381 Royal Parade, Parkville VIC 3052
> > dallas.warren at monash.edu
> > ---------------------------------
> > When the only tool you own is a hammer, every problem begins to resemble
> a
> > nail.
> >
> >
> > On Tue, 31 Mar 2020 at 16:28, David van der Spoel <spoel at xray.bmc.uu.se>
> > wrote:
> >
> >> Den 2020-03-30 kl. 22:51, skrev Sina Omrani:
> >>> Hi dear Gromacs users,
> >>> Sorry to ask again but I really appreciate the help on this subject.
> >>>
> >>> thanks.
> >>>
> >>> On Fri, 27 Mar 2020 at 02:23, Sina Omrani <sinaomrani96 at gmail.com>
> >> wrote:
> >>>
> >>>>    Hi, I would like to calculate the Onsager coefficient but after
> >> months of
> >>>> study, I'm not able to do that. if anybody can help me I would really
> >>>> appreciate it. I don't know if there is a specific command to do it or
> >> it
> >>>> needs a series of analyses.
> >>>>
> >>>> P.S. I attached a picture of a formula that calculates the Onsager
> >>>> coefficient from MD.
> >>>>
> >>>> sincerely,
> >>>> Sina Omrani
> >>>>
> >> I see no attachment and google does not help either. What is an Onsager
> >> coefficient?
> >>
> >> --
> >> David van der Spoel, Ph.D., Professor of Biology
> >> Head of Department, Cell & Molecular Biology, Uppsala University.
> >> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> >> http://www.icm.uu.se
> >> --
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>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> http://www.icm.uu.se
> --
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