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Re: Trudge optimization

Alex Granovsky
gran@classic.chem.msu.su


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.

This message contains the 79 kb attachment
[ methylene_numder.rar ]

[ This message was edited on Tue Sep 20 '16 at 6:42pm by the author ]


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