MOLVOL


MOLVOL - CALCULATION OF ESTIMATED MOLECULAR VOLUMES

This tool calculates molecular volumes based on van der Waals radii assigned to atoms. The volume is calculated based on a orthogonal grid with a default step size of 0.1 Ang.
Alternatively, MOLVOL can be invoked interactively with an alternative value for the grid step as MOLVOL value.

NOTE: The Packing index is calculated assuming that the above molecular volumes do not overlap (i.e. the molecules are packed with only van der Waals contacts). In case of hydrogen bonding, the CALC K.P.I tool calculation of the Kitaigorodskii packing index should be used for a better (i.e. smaller) estimate.

MOLVOL can be useful to calculate the molecular volume of a solvent to be used to calculate the maximum number of solvent molecules of that type in solvent accessible VOIDs in a structure.
See also: D.P. van Heerden & L.J. Barbour. Chem.Soc.Rev. (2021),50,735-749).


GEOMETRY TOOLS PLATON HOMEPAGE


06-Sep-2022 A.L.Spek