Firefly and PC GAMESS-related discussion club


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



Re: front end for Firefly?, an update

David Shobe
avidshobe@yahoo.com


I downloaded Luceat, but haven't found it particularly useful. (Perhaps I haven't figured how to use it right?)

Anyway, I have found that Chemsketch/Chem3D can be used to build molecules for Firefly. It does have the annoying habit of sometimes saving the 2D structure rather than the 3D structure, but that's probably user error. For analysis of Firefly output, Molekel seems to work well: just copy example.out to example.gam and it will open in Molekel.

What's still missing is a way to close the loop, i.e. to read the optimized geometry of Firefly back into Chemsketch to enable modifications such as the addition of a methyl group, without having to re-draw and optimize from scratch.

Regards,
--David Shobe


On Thu Feb 1 '18 6:11am, David Shobe wrote
------------------------------------------
>I feel like I've asked this before, but I can't find the answer.

>Can anyone recommend a graphical front end for Firefly?

>Regards,
>--David Shobe
>


[ Previous ] [ Next ] [ Index ]           Mon Feb 26 '18 10:31pm
[ Reply ] [ Edit ] [ Delete ]           This message read 177 times