Dear all,
We are attempting to run a QM/MM simulation of a metalloprotein with two
very close Zn ions using Gaussian for the QM region.
Given that B3LYP with a 6-31G** calculation the two Zn ions repelled each
other, upon revision of the bibliography we want to use B3LYP, the LANL2DZ
basis set for the two Zn ions and 6-31G** for the C, N, O and H atoms of
the QM region.
For that the input file for the QMMM region looks like this:
&qmmm
iqmatoms= "many atoms that I have eliminated for clarity"
qmcharge=0,
qm_theory='extern',
qmshake=0,
diag_routine=0,
dftb_telec=100,
qm_ewald=0,
qmcut= 8,
writepdb= 1,
/
&gau
basis= '6-31G**',
method= 'B3LYP',
use_template= 1
num_threads= 4,
mem= '1GB',
executable = 'g09',
/
As for the user template "gau_job.tpl", it looks like this with the
compulsory terminal blank line at the end:
#P B3LYP/GEN pseudo=read SCF=(Conver=8)
H C N O 0
6-31G**
****
Zn
LANL2DZ
****
The calculation stops with a SANDER BOMB because of problems at the
gau_job.inp.
Upon inspection of the gau_job.log, we can see that the program has read
the gau_job.tpl as it prints the following header:
%chk=gau_job.chk
%NProcShared=4
Will use up to 4 processors via shared memory.
%mem=1GB
----------------------------------------------------------------------
#P B3LYP/GEN pseudo=read SCF=(Conver=8) NoSymm Force Charge Prop=(Fiel
d,Read)
----------------------------------------------------------------------
However, we get the following error:
General basis read from cards: (5D, 7F)
WANTED AN INTEGER AS INPUT.
FOUND A FLOATING POINT NUMBER AS INPUT.
12.3448986000000076 -9.3808179999999961 2.3291463999999928
0.100729159348
5911
Upon inspection of the gau_job.inp we find that the floating-point input is
the first string of numbers after the coordinate matrix.
At the moment we are at a loss and do not find what the error is, as the
input is automatically generated by AMBER.
All help would be appreciated.
Kind regards,
Claire
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Received on Thu Mar 07 2024 - 05:30:02 PST
