PACKMOL

Initial configurations for Molecular Dynamics Simulations by packing optimization

Institute of Chemistry and Institute of Mathematics
University of Campinas
Institute of Mathematics and Statistics
University of São Paulo

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Volume guesser

This script guesses the volume of a system containing a given number of molecules of various types in order that the final density has a desired value.

Number of types of molecules:

This estimative is obtained supposing that each molecules occupies a volume proportional to its molar mass. Unless your system is very sensitive to variations in density (as if it is gaseous), the present estimative should be good enough for your simulation. For gaseous mixtures or other pressure sensitive systems, we recommend performing NPT simulations for equilibrating the density towards the desired value. More sophisticated estimatives for molecular volumes can be found in the literature.

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