Volume of a molecule contained within an isosurface
Hi everyone,
I wonder is someone knows of a free program that calculates the volume
of a molecule contained within a particular density envelope (e.g. the
0.001 a.u. density envelope) from a GAUSSIAN94 wavefunction or cube ?
( The volume I want to calculate is the INTEGRATED volume within the
envelope of choice AND NOT the volume computed from intersecting spheres
NOR the "solvent accessible volume").
Thank you very much, I will summarize the answers.
Cherif
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Cherif F. Matta tel. (905) 525-9140 ext. 22502
Chemistry Department fax (905) 522-2509
McMaster University
Hamilton, Ontario, CANADA L8S 4M1.
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