Ring Puckering

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Distance

DD, DIS, MDIS, MDISG, ODIS, OPOS, OPOS2, ORAD, ORAD2, POS, RAD

Angle

ANG, ANG2, AXANG, AXANG2, DIH, DIH2, PANG, PVANG

Coordination

CNFF, CNGFF, CNSW, CNGSW, CNRF, CNGRF

Shape

ACYL, ASPH, EVEC, PMGTD, PMOGT, PLANE, RGYR, RMSDT, SANIS

Nucleic Acids

NALBPP, NASBPP, NASBPPOLD, NALSTP, NASSTP, NASSTPOLD, NASBO, NAPBO, NABEND

Puckering

PUCK6Q, PUCK6P, PUCK6T, PUCK5Q, PUCK5P

Special

WORMPOS, WORMANG

Energy

POT, EGAP

Algebra

ADD, SUB, MULT, DIV, FSWITCH, RSWITCH

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

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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.