[gmx-users] Advantage of NPT over NVT?

[Mark Abraham]

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.

Mark