CCL:G: Gaussian - ONIOM error
- From: "Kristyna Kantnerova"
<kristyna.kantnerova_._empa.ch>
- Subject: CCL:G: Gaussian - ONIOM error
- Date: Wed, 30 May 2018 03:47:43 -0400
Sent to CCL by: "Kristyna Kantnerova" [kristyna.kantnerova*empa.ch]
Hi everyone,
I prepared a Gaussian input file for an ONIOM calculation from a *.pdb
file, in the software VMD using the molUP plugin. However, when I submit
the job, it terminates with an error:
Error parsing secondary structure:
QPErr --- A syntax error was detected in the input line.
N O C H 0
'
Last state= "Top"
TCursr= 101 LCursr= 0
I didn't find any similar error on Google, would someone please know what
is missing in the input file? Many thanks!
**** extract of the input file *****
%chk=kan_oniom01.chk
%nprocshared=24
%mem=8192MB
# ONIOM(B3LYP/GenECP:Amber=hardfirst) 5d geom=connectivity
First ONIOM
0 1 0 1 0 1
N-N-0.000000(PDBName=N,ResName=PHE,ResNum=10) 0
32.381001 51.759998 44.515999 L
C-CA-0.000000(PDBName=CA,ResName=PHE,ResNum=10) 0
33.618999 51.000999 44.867001 L
C-C-0.000000(PDBName=C,ResName=PHE,ResNum=10) 0
34.473000 50.556000 43.678001 L
O-O-0.000000(PDBName=O,ResName=PHE,ResNum=10) 0
33.967999 49.882999 42.764999 L
C-CB-0.000000(PDBName=CB,ResName=PHE,ResNum=10) 0
33.257000 49.764000 45.672001 L
...(lines left out)....
N-N-0.000000(PDBName=N,ResName=HEM,ResNum=802) 0
18.964001 17.402000 38.542999 H
O-O-0.000000(PDBName=O,ResName=HEM,ResNum=802) 0
18.048519 16.814085 39.545734 H
N-N-0.000000(PDBName=N,ResName=HEM,ResNum=802) 0
20.209387 17.594355 38.998669 H
O-O-0.000000(PDBName=O,ResName=FE,ResNum=803) 0
20.460312 17.172688 40.469860 H
1 2 1.0
2 3 1.0 12 1.0 5 1.0
3 20 1.0 4 1.0
4
5 6 1.0 14 1.0 13 1.0
...(lines left out)....
9636 9637 1.0 9638 1.0
9637
9638 9639 1.0
9639
N O C H 0
6-31g**
****
Fe 0
LANL2dz
****
Fe 0
LANL2dz
**** end of the input file****
P.S. I noticed that ONIOM files have at some rows also a reference on the
linking atoms, like that (H-HC-0.1 5):
C-CA--0.25 0 -5.419886 -0.619477 -0.778859 L H-HC-0.1 5
This is missing in my input file, I have there just the list of atoms
without this additional info at some rows. Could that be the problem? How
should I include it there, in case it is needed? I would expect the molUP
plugin in VMD would do this for me automatically, as its main purpose
actually is to prepare ONIOM input files. Thank you!