Irini,
You probably need to add a new line after the line containing JDIST. It
should contain 3 parameters:
The maximum distance between atoms to be output (a real number)
The maximum distance between atoms to output the angle between them (a real
number)
A string to tell whether Bond Angle Calculations are to be performed. The
string should be 'BVS' to perform such calculations.
Hope this helps :-)
Best regards,
Magnus H. Sørby
At 17:04 06.08.01 +0300, you wrote:
Dear all,
For those who use fullprof could someone tell me how to generate the bond
lengths and angles with their esd' s by fullprof? I have already tried to
do what is reffered to an old mail at reitveld list regarding the
generation of the bond lenths. According to this mail this is possible by
setting the parameter JDIST to 3 but unfortunately it didn't work.
Is there any advice on fixing this?
Thank you in advance,
Irini
