Subject: Water Box (MD)

From: Fdo Danilo Gonzalez Nilo <[email-masked]>
Date: Thu, 6 Mar 1997 19:40:23 -0300 (CDT)

Hi!

	We are runnig a dynamic Calculation of a macroion with 8 positive 
charges in a water box, using PBC and a 30x30x30 cell, T=300 K, 50ps.
	We observe many water molecules going out from the box, during 
the process. We don't use any counterion.

Is it normal that in the PBC condition, water molecules go out the cell?
if not.... How can that be controlled?

any help will be very much appreciated!!

thanks!

		Fernando Danilo Gonzalez N.           

University of Santiago de Chile
Faculty of Chemistry and Biology         
Casilla 40, Correo 33, Santiago, Chile       fono: 681 2575
E-mail : [email-masked]             fax : (562) 681 2108           
         [email-masked]
URL    : http://quimbio.usach.cl/~danilo
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