CCL: Re:volume and surface of fragment



To: chemistry/at/ccl.net
 Subj: CCL: Re:volume and surface of fragment
 (1) compute the volume of the big sphere V1
 (2) compute the van der Waals volume V2
 (3) compute the volume of the union V3
 The intersection between the big sphere and the van der Waals volume
 has for volume V = V1 + V2 - V3, because the volume of the union
 is V3 = V1 + V2 - V.
 The freeware ASV is able to compute all these volumes:
 http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#ASV
 Sorry, no Windows Version.
 Michel Petitjean,                     Email: petitjean/at/itodys.jussieu.fr
 ITODYS (CNRS, UMR 7086)                      ptitjean/at/ccr.jussieu.fr
 1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
 75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14
 http://petitjeanmichel.free.fr/itoweb.petitjean.html
 >From: <ccl/at/fekete.mailshell.com>
 >
  >I need to calculate volumes and surfaces of molecular fragments
 > that fall within a given sphere (i.e. for the space falling
 > within the union of the big sphrere and the van der Waals volume
 > of the molecule intersected by it). Is there any simple way to do it
 > (preferably under Windoze)?
 >
 > Thanks - Zoli