gmelaugh01 at qub.ac.uk
Fri Mar 23 13:18:10 CET 2012
I have a system of 40 solute molecules in a solvent of 480 crown ether
molecules. I am not trying to insert 100 methane molecules into this
relaxed and well equilibrated structure using genbox.
There are clearly visible cavities in the fluid but genbox only alllows
the insertion of 8 methane molecules. How can I circumvent this problem ?
The command I use is
genbox -cp test.gro -ci methane.gro -nmol 100 -try 5 -p combined.top
where combined.top includes all three itp files, and test.gro is the
initial solute and solvent configuration.
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