On Sat, Aug 27, 2011, vaibhav dixit wrote:
> I have made the indicated changes in the sqm.in file (Please check the
> attached file).
>
> Running: /opt/amber11/bin/sqm -O -i sqm.in -o sqm.out
> Cannot match namelist object name sqm.in
This is a good indication that you input is wrong.
You file was this:
Run semi-empirical minimization
&qmmm
sqm.in qmcharge=0,
/
6 C1 5.0870 -2.1960 0.7800
6 C2 6.4190 -2.1210 0.3500
....
This is wrong; please see the sqm chapter, and especially note 6 on p. 88,
for details on the input format. Items in a namelist are in the form
variable=value, never just an input file name.
I didn't have any problems with your molecule. I've attached the sqm.out
file (with verbosity set to 1 to see more details).
...good luck....dac
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Received on Sun Aug 28 2011 - 07:00:03 PDT
