[gmx-users] X-ray diffraction pattern

[Nuno R. L. Ferreira]

"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?

rgds
N.

> -- 
> -----------------------------------------------------
> Nuno Ricardo Santos Loureiro da Silva Ferreira
> Ph.D student
> Grupo de Química Biológica
> Departamento de Química
> Faculdade de Ciências 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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-- 
-----------------------------------------------------
Nuno Ricardo Santos Loureiro da Silva Ferreira
Ph.D student
Grupo de Química Biológica
Departamento de Química
Faculdade de Ciências 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
-----------------------------------------------------