CV:ANG

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Navigation: Documentation / Collective Variables / CV:ANG


Distance

Angle

Coordination

Shape

Nucleic Acids

Puckering

Special

Energy

Algebra

Definition

The angle among three points. Each point is calculated as the center of mass of groups of atoms.

PBC note: The minimum-image convention is apllied to distances |AB| and |CB| only if the fenable_pbc option is activated. The convention is not used to calculate the center of mass. It is therefore required that atoms within a group are either covalently bound or are part of complex that will not be separated or reimaged during a simulation.


Specification

Section name: ANG

Key Type Default Description




name string unique CV name
group_a mask atoms specifying point A
group_b mask atoms specifying point B
group_c mask atoms specifying point C

Keys in bold are mandatory.