THMA11 - Output Files
Output Files for THMA11 Program
Three output files are written by the WinGX implementation of THMA11
- THMA11.LST - this is a very complete listing of all calculations
carried out (in line-printer format).
- name.SCF - this is an SCFS format file which contains the observed and
rigid body calculated adp's. It is suitable as an input file for the program
PEANUT which can be used to visualise adp's and difference adp's.
- name.CND - this is a SHELX format file which contains the coordinates
of the principal components of the T and L tensors. It can be used in
conjunction with ORTEP to visualise these tensors.