[gmx-users] restrainted set of simulations

[Itamar Kass]

Will it be out as a patch? I think this might be a nice improvement  
to traditional MD.

On Jan 29, 2006, at 4:09 PM, X.Periole wrote:

>
> 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
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===========================================
| Itamar Kass
| The Alexander Silberman
| Institute of Life Sciences
| Department of Biological Chemistry
| The Hebrew University, Givat-Ram
| Jerusalem, 91904, Israel
| Tel: +972-(0)2-6585194
| Fax: +972-(0)2-6584329
| Email: ikass at cc.huji.ac.il
| Homepage: http://www.ls.huji.ac.il/~membranelab/itamar/ 
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