41 lines
2.5 KiB
Markdown
41 lines
2.5 KiB
Markdown
# Python scripts to generate tabulated potential files for LAMMPS
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This directory contains a Python module 'tabulate' that can be used to
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generate tabulated potential files for pair style table, bond style
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table, and angle style table
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To create tables, you need to define your energy and - optionally -
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force functions and then an instance of either the PairTabulate(),
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BondTabulate(), AngleTabulate(), or DihedralTabulate() class from the
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tabulate module and call its run() method to generate the table. Most
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of the settings (number of points, minimum, maximum etc.) are provided
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as command line flags. The run() method may be called multiple times to
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generate multiple tables, for instance after changing parameters of the
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energy/force functions. If the force function is not provided, the
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force will be determined through numerical differentiation.
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Please see the individual tabulation scripts in this folder for examples:
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| File | Description |
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| ------------------------------|-------------------------------------------------------------------------------|
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| pair_lj_tabulate.py | creates two Lennard-Jones pair potential tables with different parameters |
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| bond_morse_tabulate.py | creates a table for a Morse bond potential table |
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| angle_harmonic_tabulate.py | creates a table for a harmonic angle potential table |
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| dihedral_harmonic_tabulate.py | creates a table for a harmonic dihedral potential table |
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| pair_hybrid_tabulate.py | creates a Morse/Lennard-Jones hybrid potential table with smooth switching |
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| pair_zbladd_tabulate.py | creates a table for hybrid/overlay to use ZBL repulsion with an EAM potential |
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| ------------------------------|-------------------------------------------------------------------------------|
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Common command line flags:
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```
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options:
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-h, --help show this help message and exit
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--num-points NUM, -n NUM Number of tabulated points (default: 1000)
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--filename FILENAME, -f FILENAME Name of output file (default: -)
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--diff-num, -d Differentiate energy function numerically
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--inner XMIN, -i XMIN Inner cutoff of table (required for pair)
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--outer XMAX, -o XMAX Outer cutoff of table (required)
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```
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