[gmx-users] restrainted set of simulations
X.Periole at rug.nl
Sun Jan 29 15:09:01 CET 2006
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,
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.
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