[gmx-users] restrainted set of simulations

Itamar Kass ikass at cc.huji.ac.il
Sun Jan 29 14:30:27 CET 2006

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).).

If yes, how to do this? Can it be done using –multi?

And if not, how can it be implemented in GROMACS?

Thanks, Itamar.

| 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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