AMBER Archive (2002)

Subject: even more van der Waals explosion

From: Arvid Soederhaell (arvid_at_fmp-berlin.de)
Date: Fri Jun 21 2002 - 04:23:17 CDT

I just noticed one more thing which might be related: The explosion
involves (to start with) two CH3 groups and one CH2 group. (On two
separate lipid molecules.) One of the involved lipid molecules is just on
its way out through the periodic box, the other lipid molecule is on the
other side of the box. Normally this should not be a problem that a
molecule jumps between the faces of the periodic box, but it is
interesting to note that it is there the explosion starts. (I mean that
the probabillity for the explosion to start within the box should be
higher)

Arvid