[gmx-users] adding a weak harmonic potential on one box side
rendell at cs.mun.ca
Wed May 4 15:49:22 CEST 2005
Dear Fellow Users,
I am modelling a system of a lipid monolayer and water (on the headgroup
side). I am considering ways to prevent the water from jumping, via
periodic boundary conditions, over to the chain side of the layer.
I have had no success using position restraints on a separately
defined layer of water near that box side. The water molecules still slip
over to the opposite side.
How difficult is it to add a weak harmonic potential to one side of the
box to keep the waters on their side.
Where would I start this kind of modification, if it is feasible?
Thank you, Jennifer
Department of Biochemistry
Memorial Unversity of Newfoundland
St. John's, Newfoundland & Labrador
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