crossing the border by protein/ion complex

From: Maria Bykhovskaia (
Date: Tue Feb 07 2012 - 17:16:30 CST

I am simulating a protein in a complex with several ions in a water box.
The protein moves around the box, at some point crosses the border, and is
wrapped around. However, the ions do not cross the border and are not
wrapped, and this destroys the complex. In other simulations, one of the
ions crosses the border, is wrapped around, and thus dissociates from the
protein. Is there any way to treat the whole system as a complex in terms
of crossing/ wrapping?
Thanks a lot!

Maria Bykhovskaia
Professor and Chair
Department of Neuroscience
Universidad Central del Caribe
Bayamon, Puerto Rico

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