[gmx-users] Question about water freezing when in contact to a solid surface

ramon reigada at ub.edu
Tue Dec 16 19:07:57 CET 2014

I am simulating a solid surface in contact with a slab of water and I am using the MARTINI force field.
The surface is simulated by a regular array of "Na" bead particles at z=0 whose motion have been frozen.
The water slab is placed on the top of the surface and the simulation is run at 310K, no pressure coupling
and periodic boundary conditions in the x,y pane.

The problem is that after some nanoseconds, the water particles close to the surface become frozen and
show a regular organization that spreads to longer distances form the surface until the whole aquous
phase becomes frozen.

I am using different amounts of WF (antifreeze water particles): 15%, 20%, 25% and 30%, and water freezing
appears in all cases. Any suggestion to avoid freezing in these simulations?

thanks for your answers,

  Ramon Reigada
University of Barcelona
reigada at ub.edu

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