Tregime Generator

Temperature-regime (tregime.in) file generators.

This module provides utilities for generating ReaxFF tregime.in files, which define temperature control zones and thermostat parameters used during molecular dynamics simulations.

Typical use cases include:

• creating a valid sample tregime.in file for new simulations
• inspecting column layout and formatting rules
• using a template as a starting point for custom temperature schedules

write_sample_tregime(out_path='tregime.in', *, n_rows=3)

Write a sample tregime.in file with fixed-width, left-aligned columns.

Works on

ReaxFF temperature-regime input — tregime.in

Parameters:

Name	Type	Description	Default
out_path	str or Path	Output file path for the generated tregime file.	'tregime.in'
n_rows	int	Number of example data rows to write.	3

Returns:

Type	Description
None	Writes a formatted tregime.in file to disk.

Examples:

>>> from reaxkit.io.generators.tregime_generator import write_sample_tregime
>>> write_sample_tregime("tregime.in", n_rows=2)