[gmx-users] Advantage of NPT over NVT?
yxc169 at case.edu
Tue Oct 13 22:15:45 CEST 2009
The experimental value of the compressibility of n-alkanes, DMS, and
1-alcohols can be found in following reference document.
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
> Thank you very much in advance!
>> Pan Wu
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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
> gmx-users mailing list gmx-users at gromacs.org
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Yongchul "Greg" Chung
Dept. of Chemical Engineering, Case Western Reserve University
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