\(\renewcommand{\AA}{\text{Å}}\)

angle_write command

Syntax

angle_write atype N file keyword

  • atype = angle type

  • N = # of values

  • file = name of file to write values to

  • keyword = section name in file for this set of tabulated values

Examples

angle_write 1  500 table.txt Harmonic_1
angle_write 3 1000 table.txt Harmonic_3

Description

Added in version 8Feb2023.

Write energy and force values to a file as a function of angle for the currently defined angle potential. Force in this context means the force with respect to the angle, not the force on individual atoms. This is useful for plotting the potential function or otherwise debugging its values. The resulting file can also be used as input for use with angle style table.

If the file already exists, the table of values is appended to the end of the file to allow multiple tables of energy and force to be included in one file. The individual sections may be identified by the keyword.

The energy and force values are computed for angles ranging from 0 degrees to 180 degrees for 3 interacting atoms forming an angle type atype, using the appropriate angle_coeff coefficients. N evenly spaced angles are used.

For example, for N = 6, values are computed at \(\theta = 0, 36, 72, 108, 144, 180\).

The file is written in the format used as input for the angle_style table option with keyword as the section name. Each line written to the file lists an index number (1-N), an angle (in degrees), an energy (in energy units), and a force (in force units per radians^2). In case a new file is created, the first line will be a comment with a “DATE:” and “UNITS:” tag with the current date and units settings. For subsequent invocations of the angle_write command for the same file, data will be appended and the current units settings will be compared to the data from the header, if present. The angle_write will refuse to add a table to an existing file if the units are not the same.

Restrictions

All force field coefficients for angle and other kinds of interactions must be set before this command can be invoked.

The table of the angle energy and force data data is created by using a separate, internally created, new LAMMPS instance with a dummy system of 3 atoms for which the angle potential energy is computed after transferring the angle style and coefficients and arranging the three atoms into the corresponding geometries. The angle force is then determined from the potential energies through numerical differentiation. As a consequence of this approach, not all angle styles are compatible. The following conditions must be met:

  • The angle style must be able to write its coefficients to a data file. This condition excludes for example angle style hybrid and angle style table.

  • The potential function must not have any terms that depend on geometry properties other than the angle. This condition excludes for example angle style class2 all angle types for angle style charmm that have non-zero Urey-Bradley terms. Please note that the write_angle command has no way of checking for this condition, so the resulting tables may be bogus if the requirement is not met. It is thus recommended to make careful tests for any created tables.

Default

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