XHYDEX Instructions
XHYDEX General Information
XHYDEX is a program which uses a simple potential energy minimisation
procedure to determine
likely sites for hydrogen atoms. It only requires
a refined model file name.INS as input.
The program runs from a multipage GUI menu. Each page processes one
original XHYDEX command, and up to 10 instructions may be issued
together in one run (each plot consumes 2 instructions).
- TERM search for terminal hydrides
- EDGE search for edge bridging hydrides
- FACB search for face-bridging hydrides
- HLOC co-refinement of predetermined hydride positions
- PLOT provides contour plots of the potential energy.
Please observe the specific rules
for XHYDEX.