Chemistry and Alchemy of Computer Simulations of Molecular Behaviour

Page: 194

K. Humla and M. Kratochvilb

aInstitute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, bJ. 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.


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