Optimal hyperplane transition state theory

The method places a dividing plane between the reactant and the product. The client token is oh_tst. The rendered job list omits that token. A schema check rejects the name. The client accepts the name in config.ini.

The section is [OH_TST]. reactant_filename defaults to pos.con. product_filename defaults to product.con. equil_steps defaults to 200. sample_steps defaults to 800. Both counts are the constrained sampling length on each plane. max_planes defaults to 200. thermostat is andersen (the default) or gle. symmetry_products names other product files, separated by commas. pmf_scan keeps the plane normal on the reactant-to-product line. It places scan_planes (default 40) uniformly along that line.

[Main]
job = oh_tst
temperature = 300

[OH_TST]
reactant_filename = pos.con
product_filename = product.con
equil_steps = 200
sample_steps = 800
max_planes = 200