Ring Puckering: Difference between revisions
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= Collective Variables For Ring Puckering = | |||
{| | |||
| style="width: 5em;" | '''Type''' | |||
| '''Description''' | |||
|- | |||
| [[CV:PUCK6Q|PUCK6Q]] | |||
| total puckering amplitude of six-membered ring | |||
|- | |||
| [[CV:PUCK6P|PUCK6P]] | |||
| puckering azimuthal angle of six-membered ring | |||
|- | |||
| [[CV:PUCK6T|PUCK6T]] | |||
| puckering polar angle of six-membered ring | |||
|- | |||
| [[CV:PUCK5Q|PUCK5Q]] | |||
| total puckering amplitude of five-membered ring | |||
|- | |||
| [[CV:PUCK5P|PUCK5P]] | |||
| puckering azimuthal angle of five-membered ring | |||
|} | |||
== Definition for 6-membered ring == | |||
[[File:Puckering.png|800px|center|ring puckering parameters for six-membered ring]] | |||
===References=== | |||
* Cremer, D.; Pople, J. A. General Definition of Ring Puckering Coordinates. ''J. Am. Chem. Soc.'' '''1975''', ''97 (6)'', 1354–1358. https://doi.org/10.1021/ja00839a011. | |||
Latest revision as of 18:13, 12 February 2019
Navigation: Documentation / Collective Variables / Ring Puckering
Distance
Angle
Coordination
Shape
Special
Energy
Algebra
Collective Variables For Ring Puckering
| Type | Description |
| PUCK6Q | total puckering amplitude of six-membered ring |
| PUCK6P | puckering azimuthal angle of six-membered ring |
| PUCK6T | puckering polar angle of six-membered ring |
| PUCK5Q | total puckering amplitude of five-membered ring |
| PUCK5P | puckering azimuthal angle of five-membered ring |
Definition for 6-membered ring
References
- Cremer, D.; Pople, J. A. General Definition of Ring Puckering Coordinates. J. Am. Chem. Soc. 1975, 97 (6), 1354–1358. https://doi.org/10.1021/ja00839a011.