Firefly and PC GAMESS-related discussion club

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

Re^4: fixing dihedral angles with IFZMAT


Dear Dr. Granovsky,

it works! Thanks again!

Yours, Vitaly

On Sun Apr 20 '14 5:22pm, Alex Granovsky wrote
>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

>>>> $BASIS EXTFIL=.T. GBASIS=cc-pvtz $END
>>>> $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 ]           Mon Apr 21 '14 4:33am
[ Reply ] [ Edit ] [ Delete ]           This message read 422 times