Hi! I tried to reproduce results for rigid water with 895 molecules~1000 kg/m3 density, 10 ns NPT simulation (298 K & 1 bar)with Parinello Rahman Barostat and Berendsen thermostat. Here is my result for SPC water Kappa (J/m3) 5.689E-10 Cp 22.8054 Cp- Cv 5.94102 The density, diffusion coefficient, the average configuration energy agree with previous results. However the heat capacity value is quite low as compared to 75 J/mol K of real water or even that has been previously found with water models. I compared my values with a 2 ns and 10 ns simulations, but the heat capacity value shows no real improvement. I do not know much about quantum corrections hence I have not tried it. Will applying quantum corrections give the correct heat capacity? The isothermal compressibility reported by GROMACS is in J/m3 and the adiabatic bulk modulus is reported in m^3/J, could that be a mistake and should it be rather in (J/m^3)^-1 and J/m3 respectively. And, why does the isothermal compressibility change during the course of simulation if it has been fixed in the mdp file.
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