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.
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
Note:
If a potential coefficient file references a potential style that does not exist among the registered list, it will be assumed to follow the currently active style. This assumption will not always work, and you will be sad.