[gmx-users] Automated RMSD Calculations

Justin A. Lemkul jalemkul at vt.edu
Fri Mar 25 23:22:03 CET 2011

Nancy wrote:
> Hi All,
> I would like to calculate RMSDs of a large number of small molecule 
> conformations against a reference conformation, is there a simple 
> software program or method that can be used to perform such calculations?

This can easily be scripted:



> Thanks in advance,
> Nancy


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


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