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Orthogonalization Convention

The X-PLOR
orthogonalization/fractionalization convention
defines in same direction as ; is chosen such
that is in the plane defined by and .
This convention is used
by all X-PLOR routines. To avoid
difficulties when using a different convention, read
the coordinates, fractionalize them according to your
convention, and then
orthogonalize them using the X-PLOR convention.
xrefin {===>} coor @your_convention.coordinates coor rotate {===>} matrix=( 0.0333 0. 0.0192 ) {*Use your convention.*} ( 0. 0.02 0. ) ( 0. 0. 0.0192 ) end coor translate vector=( 0. 0. 0. ) {*Translate if necessary.*} end {===>} xrefin a=30. b=50. c=60. beta=120 end {*Unit cell.*} coor orthogonalize end {===>} write coordinates output=xplor_convention.coordinates end

*Xplor-NIH 2024-09-13*