[gmx-users] Onsager coefficient

[David van der Spoel]

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