I am calculating adsorption energies of molecules on surfaces using VASP. Every time I want to modify the starting configuration of the molecule, I am doing this long process of converting CONTCAR files to cif, loading into gausview to make changes, writing a cartesian com file, then converting that to a cartesian POSCAR file and then finally using VNL to set constraints. Is there any software that would shorten this path by allowing me to work directly with POSCAR files?
Dear Dr. Kerry W Hipps,
In order to reach a short path to work with POSCAR files, you may have an alternative. Please check and try "Quantum ATK" software using either python programming or GUI for this aim. Also, please refer to "https://docs.quantumatk.com/tutorials/tutorials.html" and attached photos.
Best wishes,
Daniyal
Vesta is another software that allows you to work direct on the POSCAR files.
https://jp-minerals.org/vesta/en/
Kerry W Hipps,
The best self-contained tool that I know of is Atomic Simulation Environment (ASE). It's a Python-based wrapper which actually allows you to do an entire VASP workflow through a single Python script.
You can use ASE to automate as little or as much of the process as you want. For example, maybe you are comfortable with your current job execution process provided that you have your four necessary input files (POSCAR, POTCAR, INCAR, and KPOINTS). It sounds like for you, you are just trying to find a way to modify POSCAR files. ASE can be used to import an existing POSCAR, do manipulations on atom positions, then export a modified POSCAR.
Incidentally, if you choose to use ASE to actually run the simulation (ASE has a VASP calculator that can be imported), you can provide various constraints to the simulation. Atom positions and even bond lengths can be fixed.
ASE is completely free-to-use. If you're averse to Python scripting, and you have deep pockets, probably the best licensed software for manipulation of atomic structures is Materials Studio.
Hope this helps somewhat.
- Badges
- Science topic
- Similar topics
- Filing