AMBER Archive (2004)

Subject: AMBER: image in ptraj

From: Lishan Yao (yaolisha_at_msu.edu)
Date: Mon Feb 16 2004 - 10:11:25 CST

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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