Re: CCL:software for supramolecule building and optimization

Dear Mr, Drabik,
 At microscopic level: Materials and Processes Simulations (MAPS) platform
 of Scienomics (www.scienomics.com).
 At mesoscopic level: AlCove (www.molecular-dynamics.de).
 Or Material Studio of Accelrys for both (but it does not give you the best
 performance/price ratio).
 Best regards,
 Dr. Andras Borosy
 Seniour Scientist
 Delivery Systems, Fragrance Research
 Givaudan Schweiz AG
 Ueberlandstr. 138
 8600 D|bendorf
 Switzerland
 tel: + 41-1-8242164
 fax: +41-1-8242926
 e-mail: andras.borosy-.at.-givaudan.com
 "Drabik, Piotr" <Piotr.Drabik-.at.-nrc-cnrc.gc.ca>
 Sent by: "Computational Chemistry List"
 <chemistry-request-.at.-ccl.net>
 14.12.2004 22:53
         To:     "'chemistry-.at.-ccl.net'"
 <chemistry-.at.-ccl.net>
         cc:
         Subject:        CCL:software for supramolecule building and optimization
 Dear CCL'ers,
 does anyone have any suggestions of a code able to:
 (a) build a supramolecule; say, a nanotube or multimeric protein (given
 the structure of monomer and symmetry data) and
 (b) optimize/relax it with a solvation model (including explicit or
 implicit counterions)?
 list of pros and cons (open source/commercial; GUI; ease of building a
 supramolecular object; robustness of electrostatics treatment, etc.) and
 users' opinions & experiences independent of companies' claims would be
 appreciated.
 thanks,
 piotr