[Molvis-list] Docking in Rasmol?

Michael Sternberg sternberg at anl.gov
Fri Apr 14 01:30:40 EDT 2006


I am looking for a program which can read multiple molecules and allows the user to reorient each one and save the combination, i.e., supports a "docking" feature.

Now, Rasmol-2.7.x does support multiple molecules and can save each one in its present orientation (at least in the alchemy format), but does not track translation.  This is tantalizingly close.

What's needed is essentially a displacement correction upon "write <format> <file>".  Do the current internal data structures support such an extension?

Regards, Michael
Michael Sternberg, Ph.D.         | Argonne National Laboratory
phone: (630) 252-7020 fax: -9555 | Materials Science Div., Building 200
email: sternberg.at.anl.gov      | 9700 S Cass Ave, Argonne, IL 60439-4831

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