AMBER: Solvating a bilayer

From: Matthew Tessier <matthew.tessier.gmail.com>
Date: Fri, 15 Dec 2006 14:32:25 -0500

Everyone,

I'm trying to solvate an equilibrated lipid bilayer and I wanted to know if
there was a method I could use to solvate above and below the bilayer
without getting waters placed inside the bilayer in areas that are large
enough to fit a water molecule (like around the edges). I've been able to
bypass this in un-equilibrated bilayers by using the following command:

 

solvateBox LIPID TP3 { 0 0 16 } 1.6

 

Upon heating, the gap between the waters and lipids collapses quickly and so
a 1.6 Angstrom buffer is corrected for during the early stages of the MD
simulation, but I would have to use a much larger buffer in the equilibrated
bilayer. Is there a way to prevent waters from being placed in a certain
region based on coordinates or some other method that could fix my problem?

 

-Matt Tessier

University of Georgia

CCRC - Woods Lab

matthew.tessier.gmail.com

 



-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Dec 17 2006 - 06:07:21 PST
Custom Search