Resumo

HERNANDEZ VALDES, Daniel et al. Granada modified with geometric restriction. Rev cuba cienc informat [online]. 2013, vol.7, n.1, pp.9-15. ISSN 2227-1899.

During the last decades the computational chemistry has become more and more a solid and important field of the modern chemistry. Several methods have been developed and implemented to approach several problems. The Multiple Minimum Hypersurfases allows the study of solvent effects and, in general, the study of weak interactions through the use of Quantum Chemistry and Statistical Thermodynamics’ tools. The GRANADA program is used to generate cells or supermolecules of different configurations of the solvent molecules surrounding the solute, to build a canonical ensemble in order to explore the Potential Energy Surface of the system. The GRANADA program doesn't allow constraining the generation of the solvent molecules to a specific area with respect to the solute molecule. This geometric restriction is a useful tool to avoid wasting computational resources exploring space zones with no particular interest or those corresponding with physically unrealistic representations of the system. For that reason, in the present work we modify the GRANADA source code in order to implement the geometric restriction in cells generation. We also present an example of the advantage in applying the restriction for the modeling of Hexachlorocyclohexane adsorption onto Activated Carbon using a very simplified model.

Palavras-chave : geometric restriction; GRANADA; multiple minimum hypersurfases.

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