Hi,
I'm using Jmol to display partial atomic charges for periodic and
nonperiodic systems.
This is being done using the following load command placed on the
comment line of an xyz file:
jmolscript: load "" {2 1 1} spacegroup "x,y,z" unitcell {5.871392
5.871392 5.871392 60 60 60}
I have a few questions regarding the loading of unitcell parameters in Jmol.
1) Does Jmol currently support 1-D and 2-D periodicity, and if so how
does one specify the unitcell parameters (lattice vectors) in this
case?
2) Is it possible to use fractional coordinates instead of cartesian
coordinates to specify the atomic positions in the xyz file?
3) Is is possible to specify the lattice vectors as three cartesian
vectors instead of using the {a b c alpha beta gamma} notation?
For example, first lattice vector (-0.0038, 4.1517, 4.15170), second
lattice vector (4.1517, -0.0038, 4.1516), third lattice vector
(4.1517, 4.1517, -0.0038)
Sincere thanks,
Tom
------------------------------------------------------------------------------
The Palm PDK Hot Apps Program offers developers who use the
Plug-In Development Kit to bring their C/C++ apps to Palm for a share
of $1 Million in cash or HP Products. Visit us here for more details:
http://p.sf.net/sfu/dev2dev-palm
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
