Spherical Boundary Conditions

From: Edward Patrick Obrien (edobrien_at_Glue.umd.edu)
Date: Tue Oct 05 2004 - 16:14:12 CDT

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Hi all,
  It doesn't appear possible from the documention of NAMD, but does anyone
know how to apply spherical boundary conditions (SBC) to a subset of atoms
in the system? For example, I would like to apply a SBC to a protein with
a radial cutoff of r1, where r1 is the distance from the center of the
sphere after which the SBC force kicks in; and I would like to have a
second SBC for the water with a radial cutoff r2, where r1 < r2.

  In this way the water wouldn't feel the SBC but the protein would for
distances between r1 and r2. After r2 the water would feel the restoring
force.

Any ideas/suggestions welcome,
Thanks,
Ed

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