Dear All,
Sorry for asking a question related to Gaussian on this platform but if
someone can sort, it would be really helpful.
I am trying to do ONIOM Calculations using Gaussian 09. For that I
prepared
input file using molUP VMD plugin. However when i submit the job, i get
an
error:
Error parsing atomic flags:
QPErr --- A syntax error was detected in the input line.
PDBNAME=HO5',RESNAME=DA5,RESNUM=350
'
Last state= "Top"
TCursr= 848 LCursr= 11
Error termination via Lnk1e in /opt/software/gaussian/g16.b01/l101.exe
at
Tue Nov 26 20:57:35 2024.
Job cpu time: 0 days 0 hours 2 minutes 53.1 seconds.
Elapsed time: 0 days 0 hours 0 minutes 56.7 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk=
1 Scr=
1
Here is an extract of my input file is :
%mem=7000MB
%NProc=4
%chk=optimization.chk
# oniom(B3LYP/6-31+G(d,p):AMBER=softfirst) geom=connectivity
opt
scf=(maxcycles=150)
molUP is awesome
-6 1 3 1 3 1
N-N3-0.180100(PDBName=N,ResName=ASN,ResNum=1) -1
35.648209
41.084572 31.909109 L
H-H-0.192100(PDBName=H1,ResName=ASN,ResNum=1) -1
35.429211
42.041569 31.672119 L
H-H-0.192100(PDBName=H2,ResName=ASN,ResNum=1) -1
35.587212
40.520569 31.072109 L
H-H-0.192100(PDBName=H3,ResName=ASN,ResNum=1) -1
36.490211
41.073570 32.466110 L
C-CX-0.036800(PDBName=CA,ResName=ASN,ResNum=1) -1
34.598209
40.584572 32.787109 L
H-HP-0.123100(PDBName=HA,ResName=ASN,ResNum=1) -1
34.114208
39.722569 32.330120 L
C-2C--0.028300(PDBName=CB,ResName=ASN,ResNum=1) -1
35.183208
40.157570 34.134109 L
H-HC-0.051500(PDBName=HB2,ResName=ASN,ResNum=1) -1
35.573212
41.039570 34.642120 L
H-HC-0.051500(PDBName=HB3,ResName=ASN,ResNum=1) -1
34.388210
39.715569 34.735119 L
C-C-0.583300(PDBName=CG,ResName=ASN,ResNum=1) -1
36.301208
39.146568 33.990120 L
.
.
.
.
H-HO-0.442200(PDBName=HO5',ResName=DA5,ResNum=350) 0
20.646210 64.369568 38.272110 L
O-OH--0.631800(PDBName=O5',ResName=DA5,ResNum=350) 0
21.314211 63.772572 37.927120 L
C-CJ--0.006900(PDBName=C5',ResName=DA5,ResNum=350) 0
21.611210 63.799568 36.535110 L
H-H1-0.075400(PDBName=H5',ResName=DA5,ResNum=350) 0
21.918209 64.685570 36.291111 L
H-H1-0.075400(PDBName=H5'',ResName=DA5,ResNum=350) 0
20.807211 63.591572 36.033119 L
C-CT-0.162900(PDBName=C4',ResName=DA5,ResNum=350) 0
22.689211 62.785568 36.189110 L
H-H1-0.117600(PDBName=H4',ResName=DA5,ResNum=350) 0
22.420210 61.918571 36.530109 L
O-OS--0.369100(PDBName=O4',ResName=DA5,ResNum=350) 0
22.822210 62.701569 34.743111 L
Thanks in advance
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Received on Sat Nov 30 2024 - 21:31:19 PST
