[gmx-users] X-ray diffraction pattern

[David van der Spoel]

On Fri, 2004-12-10 at 10:52 +0000, Nuno R. L. Ferreira wrote:
> "Nuno R. L. Ferreira" <nunolf at ci.uc.pt> escreveu:
> 
> > Hi *
> > 
> > Does gmx have any routine to calculate X-ray diffraction patterns from pdbs?
> > 
> > Best regards,
> > N.
> > 
> 
> How's going on the experimental -ionize flag in the mdrun command?
> What is its purpose?
See
R. Neutze and R. Wouts and D. van der Spoel and E. Weckert and J. Hajdu:
Femtosecond imaging of biomolecules with X-rays Nature 406 pp. 752-757
(2000)

> 
> rgds
> N.
> 
> > -- 
> > -----------------------------------------------------
> > Nuno Ricardo Santos Loureiro da Silva Ferreira
> > Ph.D student
> > Grupo de Qumica Biolgica
> > Departamento de Qumica
> > Faculdade de Cincias e Tecnologia
> > Universidade de Coimbra
> > 3004-535 Coimbra
> > Portugal
> > www.biolchem.qui.uc.pt
> > -----------------------------------------------------
> > " Do not worry about your dificulties in mathematics.
> >    I can assure you that mine are still greater."
> >                                        e=mc2
> > -----------------------------------------------------
> > 
> > 
> > 
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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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