issue with solute that splits

From: Massimiliano Porrini (
Date: Fri Jun 01 2012 - 13:52:45 CDT

Dear all,

I would like my solute (made up of a dimeric protein plus a ligand)
to be translated as a whole to the other side of the cell, when it
crosses the periodic

As far as I understood, activating the keyword "wrapAll on" in the
NAMD config file,
all the molecules (which are composed by contiguous atoms) in my system
will do that, but I would like my complex (monomer + monomer + ligand)
to do that as a whole.
Let's say when the center of mass of my complex crosses the boundaries
of the box,
it will be translated on the other side of the cell.

Any hint on how I can accomplish this would be really appreciated.

Many thanks in advance.


Dr Massimiliano Porrini
Institute for Condensed Matter and Complex Systems
School of Physics & Astronomy
The University of Edinburgh
James Clerk Maxwell Building
The King's Buildings
Mayfield Road
Edinburgh EH9 3JZ
Tel +44-(0)131-650-5229
E-mails :

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