AMBER Archive (2005)

Subject: AMBER: igb=10 some vdW terms disappear?

From: Wells, David H (d.h.wells_at_imperial.ac.uk)
Date: Mon Mar 21 2005 - 01:54:23 CST

  
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
files.
 
amber8/linux redhat enterprise/dell pc
 
Any thoughts, ideas or suggestions would be welcome.
 
 
Dave Wells
Imperial College London


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