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 ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
