[gmx-users] Advantage of NPT over NVT?

Pan Wu pan.wu at duke.edu
Tue Oct 13 06:19:12 CEST 2009

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?
    Thank you very much in advance!

Pan Wu
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