[Xplor-nih] PASD and center of mass averaging of shift assignment

[Jakob Toudahl Nielsen]

Dear Xplor-nih users,

I am using PASD to calculate a structure using the MARVIN tcl  
interface. I wish to include distance restraints as a marvin noe  
protential. The restraints are between individual atoms the center of  
mass of a group of atoms.
That is, I to use center of mass averaging of the group of atoms  
chosen in some of the atom selections specified in the shiftAssigments  
file.
I try to do this using the XplorCommand syntax (averaging center),  
however, I still get the R-6 averaging as judged by the large number  
of large violations when including these new restraints.`is there any  
reason this should not work?
Is it posible to specify center of mass averaging of selections in  
marvin noe potential in the tcl interface?

Hope you can help me,

best regards,

Jakob

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