[gmx-users] Water droplet in vacuum

Ray Chao xiaoainisa at gmail.com
Thu Dec 31 20:38:48 CET 2015

​Dear All,

I am really new to MD simulation and Gromacs. I am now trying to simulate a
simple case that a water droplet in the vacuum.  I was simulating a water
sphere with diameter of 7.0nm and 6000 mols in it under NVT (initial water
droplet was created on packmol). The water model is SPCE under gromos53a6.
The water droplet should keep spherical in the vacuum. However in my
simulation, a number of water mols dispersed into the vacuum. Since I am
really new in this area, can anybody help me with this problem?

The google drive link tomy .mdp, .top and .gro files is also attached.
Thank you very much.




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