Hi Mikhail,
we hard-coded the flat-bottom potential into bondfree.c which is in
src/gmxlib. I send you the source file in a separate e-mail.
The patch will replace all position restraints by a flatt-bottom
spherical potential with a flat radius of 1.4nm. If you want a different
radius you'll
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, v
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 aut
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