THMA11 - Thermal Motion Analysis

THMA11 TLS Thermal Motion Analysis Program

This program provides a detailed analysis of the anisotropic displacement parameters, giving RMS displacements, rigid-body calculated adp's Input is read from a file THMA11.INS, which is created automatically from the SHELXL.LST file (in order to obtain the errors on the adp's). If a pre-existing THMA11.INS file is found, the program will prompt the user whether to use this file, or write a new one. Manual editing of this file allows the user to perform more complex calculations. The input format is complicated (full details given here or in the manual THMA11.DOC in the WinGX manuals directory).

No screen output is produced, all output being directed to the files THMA11.LST, name.SCF and name.CND