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Constrains for dihedrals in geometry optimization

Pavel
psemenyuk@belozersky.msu.ru


Dear firefly users,
help me please with syntax of freezing of dihedral angles. I use IZMAT field to input all internal coordinates and IFZMAT field to freez one of them (or different dihedral), but in resulted structure this angle is not equal to started.

$ZMAT   DLC=.T.  IZMAT(1)=1,2,1,        
1,3,1,    2,3,1,2,    
...
1,13,3,   2,13,3,4,   3,13,3,1,2
IFZMAT(1)=3,13,3,4,12  FVALUE=5.0  $END

Is it correct? Probably FVALUE is wrong in my input (I have not found any examples or descriptions of them)?
Thank you!

Input file is attached.

This message contains the 2 kb attachment
[ 1.inp ] Input


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