Reply To: Minimization Toolkit W/GUI

[Anonymous]

Hi Thomas,
Thanks for trying it! Your suggestions are great. I fixed the EntOutname error, and uploaded the fixed version. Thanks for letting me know. I’ve been planning to add multiple loops, and it shouldn’t be too difficult. An ‘add loop’ button would be cool. I’ve been looking into threading as well so that you can kill the process without killing the program if you start something you don’t want to do.

Suggestion 4 would be useful too. The main program I’m using in our lab has decoy output, but I took it out of this to make it simpler…but your right it would be more practical to be able to do this.

I also want to add in a tolerance slider for minimization, a choose folder option so you can do a minimization on all the proteins you have in a select folder, a back button, so if you don’t like what it did, you can go back to the pose before, and an entry for the cut point. Right now, it makes the cut in the middle of the loop.
I have yet to use the ConstraintSet, but I’ll try to add that too.
Thanks again for checking it out. Really made my day.

Take care.
-Jared