T3. Using the Retcor module as a molecule builder
PURPOSE: In this tutorial, it is described how to build chemically sound molecular models for systems whose atomic coordinates are unknown for subsequent use in Monte Carlo and Molecular Dynamics calculations.
REFERENCE to main manual: Sections 1.2 (Retcor); 1.4.3 (.oih file); Figure 1.2 (chemical group reference); Appendix, Section A2 (full Retcor algorithm and reference Table A2.1).
FILES: You can find all the files you need to run this tutorial here. The starting point is the large.oih structure file, which must be prepared by hand from known explicit coordinates of three atoms. You will also need a macro to run the module Retcor. Place the .oih file and pertinent (Windows/Unix) macros into your working directory.
