[gmx-users] rmsd between different monomers

Justin A. Lemkul jalemkul at vt.edu
Sun May 9 12:55:42 CEST 2010

Itamar Kass wrote:
> Hi Anupam ,
> To me it seems that you have used the the wrong groups for the RMSD, you
> actually compare the protein to himself. Have a second look on at the
> group contact, you groups should be numbered 12 or higher.

Not in this case.  The headers of the .xvg file in the original post indicate 
that the correct custom groups were used.  If one deletes the default groups, 
then the numbering will be completely different.


> cheers,
> Itamar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list