From: Massimiliano Porrini (M.Porrini_at_ed.ac.uk)
Date: Fri Jun 01 2012 - 13:52:45 CDT
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 : M.Porrini_at_ed.ac.uk mozz76_at_gmail.com maxp_at_iesl.forth.gr
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