Dear All,
I got a drug with the following structure, (overall charge = 0)
N(C3H7)3
however, whenever I run the antechamber, the following error message
appears:
antechamber -i test2.pdb -fi pdb -o test2.prepin -fo prepi -c bcc -s 2
Running: /home/cmche/amber8/amber8/exe/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 82; net charge: 0
Running: /home/cmche/amber8/amber8/exe/divcon
Running: /home/cmche/amber8/amber8/exe/am1bcc -i ANTECHAMBER_AM1BCC_PRE.AC
-o ANTECHAMBER_AM1BCC.AC -f ac -p
/home/cmche/amber8/amber8/dat/antechamber/BCCPARM.DAT -j 4
Cannot successfully assign bond type for this molecule, please :
(1) double check the structure (the connectivity) and/or
(2) adjust atom valence penalty parameters in APS.DAT, and/or
(3) increase MAXVASTATE in define.h and recompile bondtype.C
Running: /home/cmche/amber8/amber8/exe/atomtype -i ANTECHAMBER_PREP.AC0 -o
ANTECHAMBER_PREP.AC -p gaff
Running: /home/cmche/amber8/amber8/exe/prepgen -i ANTECHAMBER_PREP.AC -f int
-o test2.prepin -rn "TTC " -rf molecule.res
It seems to me that antechamber did not support tertary amines? Am I
correct? How can I overcomes this error?
Best regards,
Annie
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Received on Wed Nov 29 2006 - 06:07:21 PST
