Saving Potential Coefficients

The simulations offered by this program generally require potential coefficients to properly define interactions between atoms. These are set from the "Generate Simulation" dialog:

For the sake of convenience, any potential defined in the table can be saved to a file using the "Save Potential Coefficients" button. It is recommended to save such files to the /assets/simulation-builders/potential-coeffs/ directory.

These can then be loaded back in later using the "Load Potential Coefficients File" button.

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File Format

Potential coefficient files are saved in the .tsv format. In these files, first line is a comment containing the name of the potential style. The second line contains the column names, corresponding to parameter names in the aforementioned potential style. Finally, the remaining lines contain parameters themselves.

As an example of what a potential coefficient file looks like:

# buck/coul/long (Two Atom)
Atom1 Atom2 A       ρ       C
Ba    Zr    0.00    0.01    0.00
Zr    Zr    0.00    0.01    0.00
O     O     9547.96 0.21916 32.00

In this case:

• The first line refers to a style named "buck/coul/long (Two Atom)". See Adding Potentials on how to add a style to the recognized list.
• The second line names where to find the parameters needed for this potential. Here, it needs two atoms and three coefficients (A, ρ, C).
• The third line indicates that the potential involving the interaction between Ba and Zr has coefficients of A=0.00, ρ=0.01, and C=0.00.
• Et cetera