Re: CCL:partial atomic charges, fragmental volume and solvation parameters in AUTODOCK3



Hi Katie,
 > I was wondering if there was a program, as well as intructions how, to add
 > partial atomic charges, fragmental volume and solvation parameters to a pdb
 > file to create a pdbqs file for use in AUTODOCK3 on a LINUX machine.
 Try AutoDockTools, it runs on Windows, Unix and LINUX, there is a link from the
 main
 AutoDock site (http://www.scripps.edu/pub/olson-web/doc/autodock/index.html),
 and there
 are plenty of examples as well.
 -Robert
 ***************************
 Robert Flight
 Master Candidate
 Computational Chemistry
 Department of Chemistry
 University of New Brunswick
 Fredericton  NB, Canada  E3B 6E2
 e-mail: robert.flight_at_unb.ca
 ***************************
 "A computer terminal is not some clunky old television with a typewriter in
 front of
 it.
  It is an interface where the mind and body can connect with the universe and
 move bits
 of it about." -- Hitch Hikers Guide to the Galaxy
 ----- End forwarded message -----
 ***************************
 Robert Flight
 Master Candidate
 Computational Chemistry
 Department of Chemistry
 University of New Brunswick
 Fredericton  NB, Canada  E3B 6E2
 e-mail: robert.flight_at_unb.ca
 ***************************
 "A computer terminal is not some clunky old television with a typewriter in
 front of
 it.
  It is an interface where the mind and body can connect with the universe and
 move bits
 of it about." -- Hitch Hikers Guide to the Galaxy