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