Wednesday, October 30, 2013

FragIt has a better look!

Active development with FragIt is still going strong as I work my way through interfacing it with other software that we are building in-house to allow you to run these high-quality QM/MM calculations with relative ease.

I've just added a visually more pleasing color scheme to the development version which you can see in the image below

The old colorscheme is to the left and the new is to the right.

it just became a lot cooler to visually inspect your molecule of interest.

Friday, October 18, 2013

Release of FragIt 1.2

After a ferocious development spree, I am proud to announce the release of FragIt 1.2.

Under the hood, it has primarily been reworking some of the finer details of the API to allow for better integration with programs wishing to use it.

Directly from the release-notes:

This release provides Molcular Fragmentation with Conjugate Caps (MFCC) support through FragIt. Currently, it dumps all capped fragments and all caps as separate .xyz files so you can process them further on in the quantum chemistry code of your choice. You can access it through the writer = XYZ-MFCC option in the [fragmentation] group.
This release also includes some updated API for better integration with other codes that wants to interface with FragIt.