[gmx-users] Advantage of NPT over NVT?

Mark Abraham Mark.Abraham at anu.edu.au
Tue Oct 13 09:12:26 CEST 2009

Pan Wu wrote:
> Hello everyone,
>     Is there any advantage of using NPT ensemble over NVT?

Sure. Most experimental data is measured from NPT. If using REMD, you 
avoid non-physical pressures at high temperature.

>  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; 

I don't think it is intrinsically tricky. See discussion in manual 
section 3.4.6.


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