Pseudoatom distance correction
vakon at tamu.edu
Fri Jun 13 21:12:09 EST 2003
I noticed that when I use the cent averaging function to apply NOE
restraints on a pseudoatom (eg. methyl groups) X-PLOR doesn't add the
appropriate distance correction from the edge to the center of the
pseudoatom. The manual explicitly states that the correction will be added
automatically when the NOE is assigned to the pseudoatom if a reference
coordinate set is specified, otherwise you are supposed to get an warning
message. I have the statement
coor disp=refe @ref.pdb
placed before I load in the NOEs and I get no warning message during the
load, yet X-PLOR doesn't seem to apply any distance correction. Am I doing
something wrong here?
I would appreciate any helpful advise. Thanks in advance.
More information about the X-plor