[gmx-users] Advantage of NPT over NVT?

[Yongchul Chung]

The experimental value of the compressibility of n-alkanes, DMS, and
1-alcohols can be found in following reference document.

http://www.rsc.org/publishing/journals/CP/article.asp?doi=b206425a


On Tue, Oct 13, 2009 at 4:08 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> Pan Wu wrote:
>
>> Hello everyone,
>>    Is there any advantage of using NPT ensemble over NVT? Seems people
>> doing simulation with gromacs like to use NPT (for protein + solvent
>> system). However, for NPT, there is one parameter "compressibility" which is
>> tricky to choose; for NVT, it is so simple.
>>    Can anyone give me some suggestion or explanation on this part?
>>
>
> Background reading on statistical mechanics would help :)  Basically, the
> ensemble you choose must represent some conditions, either constant volume
> or constant pressure.
>
> Perhaps you can get some more useful advice about compressibility if you
> describe your system.  For aqueous systems (as the manual advises), the
> compressibility of water is sufficient.  For other media, compressibility
> data can be found in a number of sources, i.e. The Handbook of Chemistry and
> Physics.
>
> -Justin
>
>     Thank you very much in advance!
>>
>> Sincerely
>> Pan Wu
>>
>>
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>>
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>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Yongchul "Greg" Chung
Graduate Student
Dept. of Chemical Engineering, Case Western Reserve University
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