Dear Amber Users!
I'm trying to calculate single-point QM/MM enegy using Amber-g09 interface.
My problem is that although I'm using maxcyc=0 command in the amber control
file the gaussian is called two times: after the first call, amber
acknowledges that the max minimization cycles is reached, then doing a
second gaussian call before printing the final results. Is there a way to
drop the second call?
I'm using the following inputs in the Amber control file on the Amber
example N-methylacetamide:
Initial min of our structure QMMM
&cntrl
imin=1,
maxcyc=0,
cut=8.0,
ifqnt=1
/
&qmmm
iqmatoms=1,2,3,4,
qmcharge=0,
spin=1
qm_theory='EXTERN',
qm_ewald=0,
/
&gau
use_template=1,
debug=1
/
And the template file includes:
# MP2 cc-pVDZ
I read around the Amber manual and mail list, but couldn't find a proper
answer. At least, gradients are not calculated. Sorry if i missed something
out, but any help would be appreciated.
Bence Hégely
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Received on Sun Dec 21 2014 - 11:00:02 PST
