Dear Users,
I am trying to understand a model of water evaporation and am asking for a few of suggestions or just point to a link. So far I have modeled 10000 molecules of spce water and equilibrated to a density near 1 gm/cc. I then double the size of the box and then using p-couple Perinnelo-Rahmen, Pcouple type = surface-tension or semiisotropic, compressibility = 4.5e-5 4.5e-5 , ref P =1 0 ref temp 300 or 400K and run for 0.5 ns What occurs is a few molecules from the cube form ( apparently ) a gas phase. What I expected was the water to expand to fill the enlarged box. My run time may be too short so I'll run longer times later. But are my expectations incorrect - should not all the water expand ? I used an mpd type NPT - should I use NVE and if so how does that differ from NPT other than setting tcoupl = no and pcoupl = no. I can - and will - try this but it may be an incorrect approach as well Paul -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
