The surface simulation issue has come up enough that I think it's
worth having some way of keeping the surface parallel to the box side,
e.g. by having an option not to reorient the solute on principal axes
before placing the box, also maybe to not add buffer in half of one axis.
One approach would be to allow the user to draw the box in xleap,
then have it filled in with water.
The expanded surface still looks ordered. You could also try adding
Cartesian restraints instead of belly to allow a little movement, but
there's no reason to think it would affect the structural change. The
interesting questions to me are why the surface block is initially
placed so close to the box edge, and why box grows.
Bill
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Received on Tue Aug 03 2010 - 12:30:07 PDT
