[gmx-users] How does the trjconv -fit rot+trans work?

[Alessandra Villa]

Hi,


On Wed, Nov 27, 2019 at 7:12 AM Nirali Desai <nirali.d.imsc14 at ahduni.edu.in>
wrote:

> Dear all,
>
> I want to understand the use of trjconv for shifting a protein system to
> reference structure.
> I am able to understand the coordinates would be translated by -trans , but
> how does gromacs take care of rotation of the system?
>
>
There is not separate options for rotation in trjconv. If you want to
rotate a molecule you can use gmx editconf.
If you want to fit the protein structures from  all the trj frames to a
reference structure, you can use gmx trjconv with option fit=rot+trans.

I hope that answer to your question.
Alessandra


> Thanking you,
> Nirali
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