Skip to content

Latest commit

 

History

History
19 lines (18 loc) · 1.24 KB

README.md

File metadata and controls

19 lines (18 loc) · 1.24 KB
Raw

Three-to-Full-Xylene

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

  1. Restart file using the three-site model of adsorption of xylene (or isomer mixture) in a structure (text restart file)
  2. Need to check the directories
  3. Pdb movie file of the framework, it has a general name: "Movies/System_0/Framework_final.pdb" (OPTIONAL)

Logic

  1. Reads restart file of three-site model
  2. For the mX and oX, since the three-site model already defined the plane, rotates the bonds and creates the carbon and hydrogen atoms
  3. For pX molecules, randomly selects an angle and then create the molecule
  4. calculates overlaps and optimize within the code (OPTIONAL)
  5. Generates full-model restart file (text file)

More

  1. Some structures requires the removal of energy caps in RASPA. The source code is here in this repository.