T6. Monte Carlo: simulation of a liquid rigid molecule (benzene)
PURPOSE: In this tutorial, it is described how to prepare and equilibrate a liquid box of benzene with the Monte Carlo technique.
REFERENCE to main manual: Sections 5.2 (Boxliq); 5.4 (Pretop); 6.6.1 (mcmain); 6.6.2 (instruction file); 6.6.3 (topology and force field file).
FILES: You can find all the files you need to run this tutorial here: benz.mci, benz.oeh, benz.top, benz_preliminary.mci. The starting point is the benz.oeh structure file, which was prepared based on obvious geometrical criteria (regular hexagon, all C-C 1.40 Å, all C-H 1.08 Å). See Tutorial T3 to know how to do that automatically with Retcor. CLP charges were assigned by Retcha (see Tutorial 1). File benz.mci contains the MC running commands. You will also need macros to run individual modules Pretop, Boxliq and mcmain. Place .oeh and pertinent (Windows/Unix) macros into your working directory.
