Hi Jakob, Sorry, but the only distance averaging method implemented in Marvin is r^-6 sum averaging. The code for the Marvin NOE potential is entirely separate from the classic xplor NOE potential, so settings in one have no effect on the other.
Exactly what are you trying to do that you need center of mass averaging? I could add it to the code, but I'm surprised anyone has found a need for it. --JK On Dec 8, 2007, at 7:19 AM, Jakob Toudahl Nielsen wrote: > 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. > > _______________________________________________ > Xplor-nih mailing list > Xplor-nih at nmr.cit.nih.gov > http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
