Hi:
I try to image water molecules back to primary box to claculate
interaction between water and the solute molecule (a small organic
molecule). When I use
....
image
....
in ptraj or use
....
center :1-1
image center
....
I get different interaction energy by using anal program to do analysis.
I also don't understand what is the difference when using/not using
origin in image command.
Thanks in advance.
Best,
Lishan
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Received on Mon Feb 16 2004 - 16:53:00 PST
