I have ONIOM file which consist of two layer i.e. High Layer (HL) and Low Layer (LL). HL was adjusted for 5 amino acid residues and LL for rest of residues. When I run in Gaussian09, I got failure such error message as bellow:
Angle bend undefined between atoms 9064 9066 9065 OW-HW-HW [L,L,L]
Angle bend undefined between atoms 9067 9068 9069 OW-HW-HW [L,L,L]
Angle bend undefined between atoms 9067 9069 9068 OW-HW-HW [L,L,L]
Angle bend undefined between atoms 9070 9071 9072 OW-HW-HW [L,L,L]
Angle bend undefined between atoms 9070 9072 9071 OW-HW-HW [L,L,L]
* These undefined terms cancel in the ONIOM expression.
MM function not complete
Error termination via Lnk1e in /share/apps/g09/l101.exe at Thu Feb 14 13:14:58 2019.
Job cpu time: 0 days 0 hours 4 minutes 44.2 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
How to fix uncomplete MM function?
FYI, I used this code for set ONIOM file : # oniom(B3LYP/6-31G(d):AMBER=softfirst) geom=connectivity
I would appreciate any help. Best wishes, Aswin Abbas
Try creating the missing terms with PARMLOOKUP from TAO package and add them to the input file.
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