Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^3: fixing dihedral angles with IFZMAT

Alex Granovsky

Dear Vitaly,

add nzvar=1 to your $contrl group.

Kind regards,
Alex Granovsky

On Sun Apr 20 '14 1:17pm, Vitaly wrote
>Dear Pavlo,

>I tried, it doesn't work out. The coordinates are still changing quite significantly.
>As far as I understand the manual, "autofv=.f." should be used if I set some particular values of coordinates in input. But if I need to fix them at initial values, I should use "autofv=.t." If that's wrong, please correct me.

>More ideas would be appreciated.

>Yours, Vitaly
>On Sun Apr 20 '14 4:14am, Pavlo Solntsev wrote
>>Set autofv=.f.
>>On Sat Apr 19 '14 12:04pm, Vitaly wrote
>>>Dear colleagues,
>>>I am trying to optimize the structure with two dihedral angles fixed. But during the optimization I see them changing quite significantly.
>>>The angles are for atoms 17,8,14,1 and 8,14,1,9 Am I doing something wrong?
>>>Could you please check my input? Here are the first lines, the rest in attachment

>>> $ZMAT DLC=.T. AUTO=.T. IFZMAT(1)=3,17,8,14,1, 3,8,14,1,9 AUTOFV=.T. $END
>>> $DATA
>>> cbmim ccPVTZ
>>> C1                                                                              
>>> NITROGEN  7.    -0.16486493    6.79410735   10.78558556

[ Previous ] [ Next ] [ Index ]           Sun Apr 20 '14 5:22pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1083 times