[gmx-users] position restraints

[Erik Marklund]

Restraints allow, by definition, for slight deviations.

Erik

On Mar 14, 2013, at 12:51 PM, Shima Arasteh wrote:

> Dear gmx users,
>
> I want to use restraints on backbone of my protein to keep its  
> secondary structure during minimization and equilibration steps. To  
> do so, I generated backbone-restrain.itp and then included it to top  
> file. Next, added define = -DPOSRES to minim.mdp file.
> After minimization, when I check the minimization output file, I saw  
> that the backbone of input and output files are not exactly the same.
> Is there any step which I have not done to set the restraints  
> correctly?
>
>
> Thanks in advance.
>
> Sincerely,
> Shima
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