Re: [gmx-users] compressing a box of water droplets into a homogeneous solution of liquid water

Hi Chris, I fully agree with your analysis about the effect of non-bonded interactions that accelerate the collapse when the layer of vacuum around the system is thin. I also observed that it is way faster to reach equilibrium density in this case. Ciao, Patrick Le 23/03/2011 21:06, chris.ne

[gmx-users] compressing a box of water droplets into a homogeneous solution of liquid water

Thanks Patrick and Andre! We repeated this with a few box sizes just to get a quick handle on it. The equilibrium volume is about 64 nm^3. If we start with a volume of 1000 nm^3 then the overall box does not collapse at all within 200 ps of NPT Langevin dynamics at 1 atm.If we start with a

Re: [gmx-users] compressing a box of water droplets into a homogeneous solution of liquid water

Hi Chris, recently one of my students made a mistake during the model system assembling, setting the initial volume to a value three times larger than expected by the density. after 1 microsecond (coarse grained MD, of course) there were droplets and vacuum between them, and the volume did not sh

Re: [gmx-users] compressing a box of water droplets into a homogeneous solution of liquid water

Hi Chris, I experienced the same kind of thing. In the process of building a box of liquid (organic solvent), at some point I wanted to get rid of a layer of vacuum around my system. So for shrinking the box I used similar settings as you and found also that the collapse was going slower than

[gmx-users] compressing a box of water droplets into a homogeneous solution of liquid water

Dear users: I recently came across a system that was composed of tip4p water vapor droplets separated by vacuum. This system is what you might get if you did a NVT simulation of water with a box that was 10 times too large for the number of water molecules. I was surprised to see that thi