Hi, users, happy new year!
how can I check whether the assigned atom hybrid status is really assigned
after I used the command "addAtomTypes"?
Suppose I defined new atom type in the prep and frcmod files, when loading
in tleap, it shows such message as:
Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
+---Tried to superimpose torsions for: *-C8-C7-*
+--- With Sp3 - Sp0
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
and then I did add atom types for these two atoms by
addAtomTypes {{ "C8" "C" "sp2" }}
addAtomTypes {{ "C7" "C" "sp2" }}
from my guess, tleap still adopted these two atoms as sp3 C, not as assigned
as sp2 C.
thanks for any suggestions.
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Received on Wed Jan 03 2007 - 06:07:32 PST
