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Re^2: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX

Dawid
dawid.grabarek@pwr.edu.pl


Dear Alex,

Thank you for helping me out with this.

Nevertheless, after all I have decided to do my constrained
optimization somehow different.
I'd like to provide the coordinates in XYZ format and constrain
one dihedral angle (torsion). My system blows up and I get
warnings on the singularity (if I understand it correctly) of the
G matrix.
Could you have one more look at my input and output, please?

Best wishes,
Dawid Grabarek



On Sat Mar 11 '17 8:30pm, Alex Granovsky wrote
----------------------------------------------
>Dear Dawid,

>there are two errors in your original input file, the first is an
>extra line in the $DATA group and the second is too long input line
>in the $ZMT group (current limit is 80 symbols per line).

>I have attached fixed input file for your reference.

>Kind regards,
>Alex Granovsky
>
>
>
>On Thu Mar 9 '17 10:31pm, Dawid wrote
>-------------------------------------
>>Dear Firefly Users,

>>I encounter issues with z-matrix definition in Firefly. I attach
>>my input and output files. Could you explain why I get this error,
>>please?

>>Best wishes,
>>Dawid

This message contains the 712 kb attachment
[ system-blows-up.tar.gz ]


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