View source for CV:WORMANG

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Navigation: [[Documentation]] / [[Collective Variables]] / [[Macrocycle Threading]] / [[CV:WORMANG]]
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{{CVS}}
===Definition===
Direction of an axle (guest) inside a macrocycle (host), for further details, see [[Macrocycle Threading]].

===Specification===
Section name: '''WORMANG'''
{|
| style="width: 5em;" | '''Key''' 
| style="width: 5em;" | '''Type'''
| style="width: 5em;" | '''Default'''
| '''Description'''
|-
|<hr/> || <hr/> || <hr/> || <hr/>
|-
| '''name'''
| string
|
| unique CV name
|-
| '''group_a'''
| [[Mask format|mask]]
|
| atoms specifying the plane representing a host ('''H''')
|-  style="vertical-align: top;"
| '''x_direction'''
| [[Mask format|mask]]
|
| single atom specifying the end of approximate x-direction vector. The vector origin is in '''H'''<sub>com</sub>. The atom must be a member of the group_a.
|-  style="vertical-align: top;"
| '''y_direction'''
| [[Mask format|mask]]
|
| single atom specifying the end of approximate y-direction vector. The vector origin is in '''H'''<sub>com</sub>. 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
|-
| '''fragment_x'''
| [[Mask format|mask]]
|
| COM of given control point (fragment_a, fragment_b, etc.)
|-
| '''wmode'''
| string
|
| computational scheme for control point weights, possible values are: wi+wj, wi*wj, wcom
|}
''Keys in bold are mandatory.''