T9. Molecular Dynamics: liquid benzene
PURPOSE: In this tutorial, it is described how to prepare and equilibrate a very simple liquid (benzene) with the Molecular Dynamics technique.
REFERENCE to main manual: Sections 5.4 (Pretop); 6.2 (construction of molecular frameworks); 7.6.1 (mdmain); 7.6.2 (instruction file, .mdi); 7.6.3 (input box file, .dat); 7.6.4 (topology and force field file, .top).
FILES: You can find all the files you need to run this tutorial here: b2mco.dat, benz.mdi, benz.oeh.The starting stucture file for benzene (benz.oeh) is the same described in Tutorial T6. You will also need macros to run Pretop and mdmain. Place .oeh and pertinent (Windows/Unix) macros into your working directory.
