T8. Monte Carlo: simulation of a crystal (acetanilide)
PURPOSE: In this tutorial, it is described how to prepare and equilibrate a periodic crystal of acetanilide with the Monte Carlo technique. The aim is also to get the user acquainted with the use of slave atoms for the Monte Carlo routine of MiCMoS.
REFERENCE to main manual: Sections 5.1 (Boxcry); 5.4 (Pretop); 6.2 (construction of molecular frameworks); 6.6.1 (mcmain); 6.6.2 (instruction file); 6.6.3 (topology and force field file); 6.6.4 (slave atom file).
FILES: You can find all the files you need to run this tutorial here: ACANIL01.cif, acan.mci, acan.oeh, acan.sla, acan.top. The crystal and molecular structure comes from the Cambridge Structural Database entry ACANIL01, giving acanil01.cif as starting point. Retcif, Retcor, Retcha and Crysaa may be run in sequence as described in Tutorials T1 and T4. You will also need macros to run Pretop, Boxcry and mcmain. Place .oeh and pertinent (Windows/Unix) macros into your working directory.
