Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

Check for too short interatomic distances.

Kind regards,
Alex Granovsky


On Tue Jan 7 '14 1:51am, Rahul Singh wrote
------------------------------------------
>Hello Friends,
>  
>     I am facing one problem in completing the optimization of one geometry, which is dissolved in water. The molecule which I am studying has six conformers, of which three were successfully optimized. But I am having problem completing the simulation of the other three. Whatever I try, I always get the same error :

>OPTIMIZATION ABORTED.
>    -- GRADIENT OUT OF RANGE
>    -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000

>This system has the concerned molecule, which is surrounded by around 400 water fragments. I have also attached one input with this mail. I will be greatly thankful if anybody can help me figure out the problem in the input file.

> Please help me figure out the problem with this input file.

>- Rahul

>