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 this system did not collapse to any
significant extent during 200 ps of NPT equilibration at 1 atm using
the Berendsen thermostat with tau_p=1.0 and the sd integrator and a
colombic cut-off. (We also tried a number of other integrator/pressure
coupling combinations with the same results).
I had assumed that such collapse would occur quite rapidly. This does
not seem to be the case (no noticeable contraction within 200 ps).
Has anybody else done anything like this? Can anybody comment on their
expectations/experience of collapse from the gas state to the liquid
state under standard NPT conditions?
Thank you,
Chris.
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