gradient optimize option suggestion

User 870ab5b546

20-10-2011 14:27:03

When I 3D-clean with gradient optimization, the structure immediately snaps to its minimum.  Nice if I'm in a hurry, but I can imagine pedagogical reasons for wanting to show the intermediate calculated structures as they approach the minimum, like a movie.  Could you provide this option?

ChemAxon 8b644e6bf4

03-11-2011 01:12:11

Dear Bob,


Such option is not available in the released code, however was used during test/development. If some tweaking with custom jars is ok then i will try to provide development version.


regards


Gabor

User 870ab5b546

03-11-2011 13:55:43

I am suggesting that it be available as an option in a future version of MarvinSketch.  If you already have the methods that show the intermediate structures, it should be easy for you to add this option.

ChemAxon efa1591b5a

08-11-2011 14:22:58

Hi Bob, 


The functionality you mentioned is available in engineering (debugging) code only. It would be a significant effort for us to integrate it in production code with no real benefit.


Regards


Miklos