Dear Amber developers,
Concerning for the usage of diffuse command,
I found a notification "Note: this documentation is out of date."
on p117 in AmberTool 1.4 manual
Does this point the above statement?
"This will fail if a coordinate moves more than 1/2 the box in a single
step. Also, this
command implicitly unfolds the trajectory (in periodic boundary simulations)
hence will
currently only work with orthorhombic unit cells."
Thus, could we use diffuse command for any systems?
Best regard.
Ikuo Kurisaki
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Received on Thu Apr 14 2011 - 00:00:04 PDT
