Hello, everyone,
I got a result of molecules coordinates from simulation.
When i shown it by JMOL, i found part of molecule is in the left side of x
axis in the box; and the other part
is in the right side of x axis in the box.
This is cause by the period bound condition in the simulation.
How
What sort of file is it?
You need to load the file with symmetry and unit cell and load more than one
unit cell. Something like:
load caffeine.xyz {1 1 1} spacegroup P1 unitcell 10.0 10.0 10.0 90 90
90
However this does not work with all file types. But that can be fixed...
Bob
On Mon, Feb
2 matches
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