[gmx-users] Alignment algorithm

Justin Lemkul jalemkul at vt.edu
Tue Jan 30 02:16:11 CET 2018

On 1/29/18 3:46 PM, Simone Bolognini wrote:
> Hi everyone,
> I was wondering: what is the algorithm implemented by Gromacs for
> structural alignment before RMSD calculation?

It's a simple least-squares fit.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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