Introduction
Welcome to TTMolE
This is a open-source program for pre-processing DFT calculations. It has been developed by Graduate Student Jeremy Schroeder at Texas Tech University Department of Mechanical Engineering.
Why make a program?
For people who do molecular modeling, creating the molecular structures is just as difficult as doing the calculations. To achieve the particular model we want, you either have to use multiple molecular visualization programs or pain stakingly manually edit the models. There are many greate molecular visualization programs available opensource or commercially but they all only have particular functionalities. Some inspiration for this project has been from programs such as Avogadro 1 & 2, CrystalMaker, Molden, and ASE. My goal with TTMolE is to create a molecular visualization program that has all the functionality a molecular modeler will need for pre processing DFT calculations and is simple to use.
Novel Functionality with TTMole
- Easily able to combine different molecular structure files.
- Selecting a molecule to move or rotate in 3d space precisely.
- Calculation of the Net Atomic Charge for the molecular structure.
- Ability to freeze specific atoms for particular DFT program inputs.
- Simply edit unitcell parameters. (Work in progress)
- Ability to reorder the atoms in a molecular structure file.