On 17/10/2011 11:41 PM, Mikhail Stukan wrote:
Dear gmx-user,
I would like to simulate an isolated drop of water (without PBC). To
prevent water molecules form evaporation I would like to create a
spherical constraint around the system. In recent article in PNAS
(Caleman, Hub, van Maaren, van der Spoel, v. 108, 6838 (2011)) where
the authors considered similar system it is mentioned that:
"To avoid such evaporation, we applied a spherical flat-bottom
quadratic potential acting on the water. That potential was
implemented as an additional force F pointing toward the COM of the
droplet..."
Could anybody give a hint how this approach can be realized in
GROMACS? I looked through the manual, but did not find clear answer
how to implement such a force.
I think the only way to do something like this in GROMACS is with a COM
virtual site and such a distance restraint from each water molecule to
that virtual site.
Mark
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