[gmx-users] Transition State Optimization Algorithms in GROMACS

[David]

On Thu, 2004-08-26 at 07:55, Dr Seth Carlton OLSEN wrote:
> Dear Collegues,
> 
> Is there a transition state optimization algorithm available for use with the GROMACS package?  If so, are there examples of its use in the literature?  
> 
I'm not aware of anything. Gromacs does not know anything about
reactions, however, you could probably do a minimization with
restraints.

Maybe you can extend a bit on what you're trying to do.
> Cheers,
> 
> Seth Olsen
> 
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> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Computational Systems Biology Group
> Centre for Computational Molecular Science
> Chemistry Building,
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> Qld 4072, Brisbane, Australia
> 
> tel (617) 33653732
> fax (617) 33654623
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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