Bob,
I really like the select symop=nijk instruction - it's
exactly what I need. But... would it be possible to change the action
of load "" {3 3 3}? Instead of this command loading unit cells 555
thru 777 with the base unit cell 555 ,i.e., where the base symops
produce molecules, would it be possible to have it load cells 444
thru 666 with the base cell being 555. That way symops that produce
negative co-ordinates (like -X, 1/2+Y, 1/2-Z) could be accomodated.
If I have output from another crystallographic program that tells me,
e.g., that a molecule at X, Y, Z is H-bonded to a molecule at -X,
1/2+Y, 1/2-Z it means a molecule with a negative X (if the molecule
at X, Y, Z has positive X).
Pat Carroll
Chem Dept
U of Penn
-------------------------------------------------------------------------
Take Surveys. Earn Cash. Influence the Future of IT
Join SourceForge.net's Techsay panel and you'll get the chance to share your
opinions on IT & business topics through brief surveys -- and earn cash
http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
