Hi I am trying to determine pressure of water at given density and temperature using SPC/E water model. To achieve this, I am doing NVT bulk simulations and then using g_energy I get average pressure values. The question I have is how accurate these average pressure predictions are?
e.g. I get average pressure of 185 bar for 300 K and 1 g/cm^3 water density, but theoretical value for it is around 1 bar. What are the possible reasons for this much deviation from theoretical value? Is there anything wrong with my set up? I am using 2141 water molecules in 4*4*4 periodic box, Nose-Hoover thermostat with 0.2ps time constant , MD algorithm with 1fs time-step, LJ with 1.5 nm cut off and PME for electrostatics. thanks sikandar
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
