Volume 2 Chapter 3 3D-Constrain Sub-menu ALL-TORS

Back to Table of Contents

*ALSUN

Function

*ALSUN is used to define the puckering parameters of a 5-membered ring in terms of the amplitude and phase angle of pseudorotation, as described by Altona and Sundaralingam, J.Amer.Chem.Soc. 94, 8205-8212 (1972).

Example

Note that the 5 atoms must be selected in sequence around the ring.

Note also that the phase angle of pseudo-rotation is not normalised by a MOD(PHASE,360) function and may, therefore, span the range 0-360 degrees.If required, the MOD function can be applied by a TRANSFORM command on parameter no.2.

Related Command

DEFINE *CREMER

Back to Table of Contents

Volume 2 Chapter 3 3D-Constrain Sub-menu ATOM-LABEL.