Hi All,
I am running a simulation of saturated water vapor at constant temperature and pressure and the density seems to be reaching an equilibrium value of 6.7E-4 g/cm^3 instead of the published property value of 5.9E-4 g/cm^3. Does anyone have insight as to why this might occur? I am using the fix rattle algorithm along with the fix NPT to constrain the lengths of the bonds and to insure that all velocity components of an atom are orthogonal to the positional vector between atoms. There are roughly 10,000 molecules being used in my simulation.
Regards,
Peter
Hi All,
I am running a simulation of saturated water vapor at constant temperature and pressure and the density seems to be reaching an equilibrium value of 6.7E-4 g/cm^3 instead of the published property value of 5.9E-4 g/cm^3.
is this published property for the same water model or from experiment?
axel.
Hi Axel,
Good point! It is from experimental. I just now was looking online for published properties for the SPC/E water molecule and found some sources with different results. Do you all have a source which you believe to be most accurate for the SPC/E water molecule properties?
thanks,
Peter
Hi Axel,
Good point! It is from experimental. I just now was looking online for published properties for the SPC/E water molecule and found some sources with different results. Do you all have a source which you believe to be most accurate for the SPC/E water molecule properties?
no. there is this website: http://www1.lsbu.ac.uk/water/ which collects a whole bunch of info (and references!) on water including simulation results.
axel.