[gmx-users] restrainted set of simulations

[X.Periole]

On Sun, 29 Jan 2006 15:30:27 +0200
  Itamar Kass <ikass at cc.huji.ac.il> wrote:
> Dear all,
> 
> I wonder if GROMACS can do simulations on restrainted 
>set of  structures, in order to simulate ensemble of 
>structures as described  by Dr Vendruscolo (e.g. 
>Vendruscolo, M., Paci, E., Dobson, C.M. &  Karplus, M. 
>Three key residues form a critical contact network in a 
> transition state for protein folding. Nature 409, 
>641−645 (2001).).
> 
> 
No it is not implemented.
> 
> If yes, how to do this? Can it be done using –multi?
> 
> 
> 
> And if not, how can it be implemented in GROMACS?
> 
> 
The idea is very simple, the implementation should not be
very complicated. I am working on it.

XAvier