Firefly and PC GAMESS-related discussion club


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



Re^2: Trudge optimization

Maksim Shundalau
m.shundalau@gmail.com


Thank you very much, Alex.

Maksim






On Tue Sep 20 '16 6:42pm, Alex Granovsky wrote
----------------------------------------------
>Dear Maksim,

>Thanks for reporting this problem. I have just fixed this issue.

>Note, trudge optimization and hint coordinates are deprecated.
>It is much better to use numerical gradients.
>I have attached samples for ammonia and methylene

>All the best,
>Alex
>
>
>
>On Tue Sep 20 '16 10:57am, Maksim Shundalau wrote
>-------------------------------------------------
>>Dear Alex,
>>
>>
>>Im trying to execute with Firefly the test for trudge optimization for methylene from FF8.1.0 full manual.pdf (p. 151). And this test, and test for ammonia report an error (illegal hint coordinate), but with GAMESS tests are executed. What is wrong?

>>Kind regards,
>>Maksim Shundalau.


[ Previous ] [ Next ] [ Index ]           Tue Sep 20 '16 7:29pm
[ Reply ] [ Edit ] [ Delete ]           This message read 218 times