[gmx-users] How to create a spherocylindrical wall

[Jagannath Mondal]

Hi
  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 ?

Thanks
Jagannath