Help with docking problem

Dave Macdonald 3dam5 at QLINK.QUEENSU.CA
Wed Jun 12 10:30:25 EST 1996


Hello,
	I am new to XPLOR and am trying to use it to "dock" a protein 
onto an ice surface.  I want to fix the protein structure but allow for 
movement of hydrogens, and fix the positions of the oxygen atoms of the 
ice but allow movement of those hydrogens as well.
	I have tried a rigid-body minimization with the ice structure 
fixed, followed by a minimization with all coordinates fixed except the 
hydrogens.  Is there a way to do the minimizations simultaneously?
	Does XPLOR handle hydrogen bonding sufficiently to do this?

Any help/advice would be appreciated

Dave Macdonald
Queen's University at Kingston



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