[gmx-users] selecting two groups for average structure

David Crosby dcrosby at uci.edu
Wed Sep 9 01:52:53 CEST 2009

Hello, I'm sure there's a simple solution to this problem, so please bear
with me...  I'm attempting to generate an average structure from a
trajectory and I'd like to have it pool two groups into the final structure.
I work with a magnesium-coordinating integrase protein, so my groups are 1:
protein, and 12: MG2+.  Trying to average each then combine the two files
won't work as the ions are re-centered in coordinate space after the
averaging is done.


Dave Crosby
University of California, Irvine
Dept of Pathology and Laboratory Medicine

More information about the gromacs.org_gmx-users mailing list