42 lines
2.6 KiB
Markdown
42 lines
2.6 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(), DihedralTabulate(), or WallTabulate()
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class from the tabulate module and call its run() method to generate the
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table. Most of the settings (number of points, minimum, maximum etc.)
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are provided as command line flags. The run() method may be called
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multiple times to generate multiple tables, for instance after changing
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parameters of the energy/force functions. If the force function is not
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provided, the force will be determined from the energy function through
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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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| 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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| wall_harmonic_tabulate.py | creates a table for fix wall/table with a simple repulsive harmonic potential |
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| wall_multi_tabulate.py | creates a table for fix wall/table with multiple tables |
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| pair_bi_tabulate.py | creates a table from radial distribution file using Boltzmann Inversion |
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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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