Firefly and PC GAMESS-related discussion club

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

Re^4: Adding the coordinates from the first Optimization run to the next calculation.....

Siddheshwar Chopra

Dear Luca,
Thank you so much. I finally understood the coordinates addition.


On Sun Dec 30 '12 9:31pm, Luca Maidich wrote
>Dear Siddheshwar,
>I'll answer following your enumeration.

>1) IFDMOD controls how the constraints are applied to generate the DLCs, in this case it is not a very useful option because we don't have any (I copy/pasted from one of my input files without removing it). STRICT=.T. is a flag to remove some extra varaiables that could be generated. The complete documentation for DLC is available here

>2) As Pavel told in his post it is very easy to accomplish the task. I'll try to explain by points.
>a. Open your input file with a text editor (notepad, notepad++, gedit, kate, textedit, etc).
>b. Using the search option of your text editor look for the word 'EQUILIBRIUM' without quotes.
>c. Select the the coordinates of the equilibrium geometry that you'll find below the string 'EQUILIBRIUM GEOMETRY LOCATED'.
>d. Copy those coordinates and paste them in the new file in the $DATA section.

>Kind Regards

[ Previous ] [ Next ] [ Index ]           Mon Dec 31 '12 7:48am
[ Reply ] [ Edit ] [ Delete ]           This message read 713 times