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
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