T1. Generation of structural data files
PURPOSE: In this tutorial, it is described how a .cif crystallographic information file is interpreted by the Retcif, Retcor and Retcha sequence to produce a .oeh structural file, ready for subsequent calculations (static lattice, MC or MD).
REFERENCE to main manual: Section 1.1, Appendix Section A1 (Retcif); Section 1.2, Appendix Section A2 (Retcor); Section 1.3 (Retcha).
FILES: Click here to download the materials for this exercise. You also need runretcif, runretcha and runretcor macros available in the batch directory of the package. File sample.cif is an example of a minimal .cif file readable by the Retcif module (this is a subset of the CSD entry ACSALA01, the P21/c structure of acetylsalicylic acid). Place sample.cif and pertinent (Windows/Unix) macros into your working directory.
