Script that takes in text restart file using three-site model xylene and converts it to text restart file of full model xylene It requires RASPA. The full model it generates is using OPLS
Requirement
- Restart file using the three-site model of adsorption of xylene (or isomer mixture) in a structure (text restart file)
- Need to check the directories
- Pdb movie file of the framework, it has a general name: "Movies/System_0/Framework_final.pdb" (OPTIONAL)
Logic
- Reads restart file of three-site model
- For the mX and oX, since the three-site model already defined the plane, rotates the bonds and creates the carbon and hydrogen atoms
- For pX molecules, randomly selects an angle and then create the molecule
- calculates overlaps and optimize within the code (OPTIONAL)
- Generates full-model restart file (text file)
More
- Some structures requires the removal of energy caps in RASPA. The source code is here in this repository.