I want to know how to run an MD simulation on a metal or substance for getting to know about its stress, strength energy, deformation, etc. for doing research on it.
Akash Talapatra
Click the Create Data File button:
1. The tool will identify the atom types in the structure based on the force field, as well as the bonded characteristics such as bonds, angles, and dihedrals: types and coefficients for the force field's energy expression.
2. Non-bonded parameters will be included in the data file as well.
Qamar Ul Islam
Where would I get create data file button to click on that?
You can create data files using Ovito. For that, you need to import the (.pdb) files on ovito , then you may export the coordinates as a data file format. But, the accuracy depends on which material , force field you are using. There are other ways too like VMD, Open Babel, Atomsk etc can create Lammps data file.
Thanks.
This might help you with the initial simulation.
https://sites.google.com/site/bohungkim/8-molecular-dynamics-tutorial
It would help if you also studied published articles based on your research focus. For example, you can see the below article for stress analysis using LAMMPS.
https://link.springer.com/article/10.1007/s10404-021-02455-6
- Badges
- Science topic
- Similar topics
- Filing