[gmx-users] Advantage of NPT over NVT?
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
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