The CP2K project : input section TORSION

Section TORSION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%TOPOLOGY%GENERATE%TORSION.

Section used to add/remove torsion in the connectivity. Useful for systems with a complex connectivity, difficult to find out automatically. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&TORSION (ADD|REMOVE)
controls the activation of the bond
This optional keyword expects a keyword. Default value: ADD
valid keywords: ADD, REMOVE
ATOMS
ATOMS {integer} {integer} {integer} {integer}
Specifies two atomic index united by a covalent bond
This required keyword expects precisely 4 integers, and may repeat


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