Dear All I want to use NPT ensemble with high temperature (400 K). My solvent is water. parameter for p-coupling that I use : Pcoupl = Berendsen pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 Is it true for this temperature (400 K). Best regard Mojtaba Alaei