Chemistry and Alchemy of Computer Simulations of Molecular Behaviour

  • K. Huml Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague,
  • M. Kratochvil J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague


Methods of computer simulations in free energy calculations are briefly discussed. A method of thermodynamic integration is given in more detail to elucidate some features of the procedure. The so-called master equation is presented, including criticism related to its application. Particularly, the thermodynamic cycle is described in connection with more complex tasks met in practice.