<div dir="ltr">Oh, I didn't read carefully.<br>My suggestion would be, perhaps, to physically put atoms on the sides of the box (possibly, fill each side completely), and to place on them very high repulsion.<br>You might want to freeze them up, and exclude their self interactions from the energy calculation.<br>
<br>Good guess Suman. Omer.<br clear="all"> <br>Koby Levy research group,<br>Weizmann Institute of Science. <br><a href="http://www.weizmann.ac.il/sb/faculty_pages/Levy/">http://www.weizmann.ac.il/sb/faculty_pages/Levy/</a><br>
<br><br><div class="gmail_quote">On Sat, Oct 11, 2008 at 09:26, Suman Chakrabarty <span dir="ltr"><<a href="mailto:suman@sscu.iisc.ernet.in">suman@sscu.iisc.ernet.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Possibly what he is interested in is a system WITHOUT PBC? I don't think<br>
with PBC the system is really "confined", since there is no true wall to<br>
reflect the colliding molecules. Thus to study the effect of real<br>
confinement, it is necessary to remove PBC and impose reflective<br>
boundary conditions. I am only guessing! :)<br>
<br>
<br>
--Suman.<br></blockquote></div><br></div>