[gmx-users] atomname -> atomic number

[Gerrit Groenhof]

> Hi,
>
> I would like to write a reader for *.gro files, but I couldn't find any
> information about how to map the atomname to the atomic number. Can
> anyone shed some light on this problem? I would be most grateful.
>   

The ff*nb.itp file contains already the atomic numbers of the atoms. 
Probably not too easy to use directly.

These numbers are read in, and you could even think of writing a small 
tool from the template source code that writes out atomnumber and 
coordinates. After reading tpr file, atomnumber are stored in 
t_mdatoms->atomicnumber (include/types/mdatom.h).
BEst,
Gerrit


> Cheers,
> Daniel
>
>
>
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