Hi All,
I was trying to use acedrg to create a cif file using the bond lengths and
geometries from the input file without refining them. Similar to what Elbow
does when you select "provide final geometry from file". In skimming
through the paper on AceDRG this may go against the philosophy of the
program so I am not sure if it can do this.
I used the -z flag:
-z, --noGeoOpt The option for not doing geometry optimization on
coordinates
However on inspection the coordinates have definitely been altered relative
to the original files.
In looking a the logfile:
Number of initial conformers requested 20
Number of number of opt step requested for each conformer 1000
Number of new conformers 20
Number of initial conformers obtained 21
The following conformers are selected for refinement:
I have also tried combinations with -p
-p, --coords Using existing coordinates in the input file
and got a similar result. Any help would be greatly appreciated.
Thanks,
Jason
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