Dear Colleagues,

As you've heard, the new commercial version of MS 6.1 includes the ability to run Pipeline Pilot procotols from the MS GUI.

I've written a protocol to predict the structure and energy of crystal polymorphs using QM partial charges. Normally, a force field calculation can compute charges using a Qeq method, and some force fields like COMPASS already have charges built in. An improved description of partial charges can be obtained by running a DFT calculation on the molecule, computing partial charges, and using those during the molecular mechanics calculation.

The attached protocol will run a DMol3 calculation on the molecule. You can select the basis set, exchange correlation functional, and the type of charge. Charges are Mulliken, Hirshfeld, or fitted to the electrostatic potential. After running DMol3 and assigning the charges, the protocol will perform a polymorph prediction, cluster similar crystal structures, and perform a geometry optimization.You can specify the force field to use and the space groups to include in the search.

The more adventurous among you may want to modify the protocol to expose additional options.

To use this, unpack the zip file, and load the protocol into Pipeline Pilot. You can save it any where under your user protocols. In MS open the Pipeline Pilot connector from the Tools menu and navigate to the protocol. You'll see the input options. Select the options and click 'Run.' It's as simple as that.

Results are returned in a Study Table and in an html page.

Enjoy.

-George