[gmx-users] RMSD Calculation

Justin A. Lemkul jalemkul at vt.edu
Sun Mar 27 03:27:43 CEST 2011

Nancy wrote:
> Hi All,
> I need to determine the RMSD of a small molecule cocrystallized ligand, 
> against a large number of predicted docked conformations.  Please let me 
> know what is the best method for doing this.

I answered this yesterday:


If there's some reason you can't get that to work, then don't simply re-post the 
same original question.  Iterative calls to g_rms are quite straightforward to 


> Thank you very much,
> Nancy


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