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Re^3: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX

Dawid
dawid.grabarek@pwr.edu.pl


Dear All,

I have figured out how to do it.
I attach my input file, so that others who struggle with this
have a working example.

By the way, I noticed that while the constraints generally work,
the constrained dihedral somehow varies during optimization
by less than 0.5 degrees. Is that related to the way the Z-matrix
was automatically generated?

Best wishes,
Dawid Grabarek

On Mon Mar 13 '17 11:49am, Dawid wrote
--------------------------------------
>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 957 kb attachment
[ input_8 ]


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