PACKMOL

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.

This estimate is obtained supposing that each molecule 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 estimate 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 estimates for molecular volumes can be found in the literature.

No information is saved on this site.