TMA - RIGID BODY ANALYSIS

Rigid Body TLS Analysis (V. Schomaker & K.N. Trueblood (1968), B24, 63-76).

This implementation is an adaption and extension of code created by Uri Shmueli.

Several calculations are done in this section:

• TLS-analysis

• Bond distance correction based on TLS analysis

• Hirshfeld Rigid Bond Test

where:

- Rmax (Default 25%) determines whether a detailed analysis is done.

- Atmin the minimum number of atoms in the fragment (Default 7).

- HINCL will force Anisotropic H-Atoms included in the analysis.

Example: CALC TMA 40 5 HINCL

Test Example

GEOMETRY CALCULATION TOOLS

PLATON HOMEPAGE