[gmx-users] How to create a spherocylindrical wall
jmondal.backup at gmail.com
Fri Sep 11 08:27:37 CEST 2015
I would like to perform a simulation ( without any periodic boundary
condition) where I need to have a wall of spherocylindrical geometry. In
other words the particles will be confined inside a spherocylinder.
Is there any good suggestion on how to achieve that in gromacs?
1) One option I thought of achieving that is by having a spherocylindrical
wall potential. Is there a way of putting the wall potential in the form
of a table-potential ? (Not sure cylinder option in gromacs umbrella
sampling not going to be helpful).
2) Or,should I put a bunch of hard sphere which constitute the
spherocylindrical boundary so that the particles inside the spherocylinder
will have a repulsive interaction each time they come towards the boundary ?
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