Hi folks,
I just got my hands on the DFTB parameters, and wanted to try out the
DFTB code in AmberTools 1.4. I took the NMA geometry optimization
example, and changed the method to DFTB. However, I got the following
error. It seems sqm found all the skf files, but for some reason
wouldn't continue. Is there anything I'm missing here? Your input is
greatly appreciated.
Best regards,
Guanglei
DFTB: Number of atom types = 4
Parameter files:
TYP (AT) TYP (AT) SK integral FILE
| 1 1 (C ) 1 (C ) /home/gc603449/amber11/dat/slko/C-C.skf
| 2 1 (C ) 2 (N ) /home/gc603449/amber11/dat/slko/C-N.skf
| 3 1 (C ) 3 (O ) /home/gc603449/amber11/dat/slko/C-O.skf
| 4 1 (C ) 4 (H ) /home/gc603449/amber11/dat/slko/C-H.skf
| 5 2 (N ) 1 (C ) /home/gc603449/amber11/dat/slko/N-C.skf
| 6 2 (N ) 2 (N ) /home/gc603449/amber11/dat/slko/N-N.skf
| 7 2 (N ) 3 (O ) /home/gc603449/amber11/dat/slko/N-O.skf
| 8 2 (N ) 4 (H ) /home/gc603449/amber11/dat/slko/N-H.skf
| 9 3 (O ) 1 (C ) /home/gc603449/amber11/dat/slko/O-C.skf
| 10 3 (O ) 2 (N ) /home/gc603449/amber11/dat/slko/O-N.skf
| 11 3 (O ) 3 (O ) /home/gc603449/amber11/dat/slko/O-O.skf
| 12 3 (O ) 4 (H ) /home/gc603449/amber11/dat/slko/O-H.skf
| 13 4 (H ) 1 (C ) /home/gc603449/amber11/dat/slko/H-C.skf
| 14 4 (H ) 2 (N ) /home/gc603449/amber11/dat/slko/H-N.skf
| 15 4 (H ) 3 (O ) /home/gc603449/amber11/dat/slko/H-O.skf
| 16 4 (H ) 4 (H ) /home/gc603449/amber11/dat/slko/H-H.skf
sqm/qm2_dftb_load_params: scf_mchg is not associated
Cannot currently use DFTB
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Received on Fri May 21 2010 - 15:30:03 PDT
