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