Hi Lan,
It is not clear from your message what your procedure was in adding
the SO atom type. If you could include your leap.log file, that would
be very helpful.
Also, did you add the SO atom type in leap? I.E.
addAtomTypes {
{"SO" "S" "sp3"}
}
....and loadoff the .lib file corresponding to your small molecule as well
as loading the pdb file for the molecule?
Thanks,
Rhonda
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Received on Wed Jan 14 2004 - 15:53:15 PST
