AMBER: igb=10 some vdW terms disappear?

From: Wells, David H <>
Date: Mon, 21 Mar 2005 07:54:23 -0000

In a system with 86 explicit chloroform molecules solvating a simple
organic molecule (c8h13n1o2) and a water molecule running md with igb=10
I find chloroform molecules "penetrating" the organic molecule as though
van der Waals terms were being ignored. Simply changing igb=10 to igb=0
eliminates the problem.
The unit checks out cleanly with xLeap prior to saving parm & coord
amber8/linux redhat enterprise/dell pc
Any thoughts, ideas or suggestions would be welcome.
Dave Wells
Imperial College London

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to

(image/gif attachment: image001.gif)

Received on Mon Mar 21 2005 - 08:53:01 PST
Custom Search