[gmx-users] Onsager coefficient

[David van der Spoel]

Den 2020-03-31 kl. 14:11, skrev 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.

What does MS mean?

And for my curiosity, what kind of macroscopic properties are you after? 
As far as I know many if not most macroscopic properties can be computed 
directly from a simulation, but I may be wrong.


> 
> 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
>> --
>> Gromacs Users mailing list
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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