CCL: MC routine for relative orientation of two or more molecules

 Sent to CCL by: Michel Petitjean [ptitjean#%#itodys.jussieu.fr]
 To: <chemistry{=}ccl.net>
 Subject: CCL: Re: MC routine for relative orientation of two or more molecules
 There is an infinity of relative orientations, i.e. rotating and
 translating one of the molecule, the other having fixed coordinates.
 May be you could sample: random rotations (isotropic law), and random
 translations (probability law to be defined carefully).
 Other problem, how would you like to rank the results, so that you
 select the best ones?
 Michel Petitjean,                     Email: petitjean{=}itodys.jussieu.fr
 ITODYS (CNRS, UMR 7086)                      ptitjean{=}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.shape.html
 Sent to CCL by: "Patrik Jens Johansson" [patrikj-#-fy.chalmers.se]
 >Dear CCLers,
 >
 >I would like to investigate two molecules orientation with respect to each
 other i.e. let one of them rotate and contact the other in all possible ways -
 distances / angles etc. Preferrably I would like to make lots of HF or higher
 single point calcs, both molecules treated "stiff", and then choose
 among these results for further optimisations to final structures.
 >Any suggestions of a routine or subroutine in an existing software?
 >(The GLOBOP option in GAMESS does not allow two QM units to be used)
 >
 >Sincerely
 >/Patrik
 >patrikj(~)fy.chalmers.se
 >Chalmers Univ. of Technology