[gmx-users] Advantage of NPT over NVT?

Justin A. Lemkul jalemkul at vt.edu
Tue Oct 13 22:08:20 CEST 2009

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.


>     Thank you very much in advance!
> Sincerely
> 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


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