CV:WORMPOS: Difference between revisions
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| [[Mask format|mask]] | | [[Mask format|mask]] | ||
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| atoms specifying the plane representing a host (H) | | atoms specifying the plane representing a host ('''H''') | ||
|- style="vertical-align: top;" | |- style="vertical-align: top;" | ||
| '''x_direction''' | | '''x_direction''' | ||
Latest revision as of 13:57, 21 June 2021
Navigation: Documentation / Collective Variables / Macrocycle Threading / CV:WORMPOS
Distance
Angle
Coordination
Shape
Special
Energy
Algebra
Definition
The parametric position of an axle (guest) inside a macrocycle (host), for further details, see Macrocycle Threading.
Specification
Section name: WORMPOS
| Key | Type | Default | Description |
| name | string | unique CV name | |
| group_a | mask | atoms specifying the plane representing a host (H) | |
| x_direction | mask | single atom specifying the end of approximate x-direction vector. The vector origin is in Hcom. The atom must be a member of the group_a. | |
| y_direction | mask | single atom specifying the end of approximate y-direction vector. The vector origin is in Hcom. The atom must be a member of the group_a. | |
| seldist | real | the size of a selector zone | |
| steepness | real | steepness of the selector boundary | |
| nsegs | integer | number of control points representing a guest | |
| totlen | real | sum of distances between control points | |
| alpha_x | real | parametric position of given control point (alpha_a, alpha_b, etc.) | |
| fragment_x | mask | COM of given control point (fragment_a, fragment_b, etc.) |
Keys in bold are mandatory.