[gmx-users] atomname -> atomic number

[Mark Abraham]

Daniel Baum wrote:
> 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.

It's an ill-defined problem... is "HG" mercury or some kind of hydrogen? 
"CD" a delta-carbon or cadmium? It's better-defined if you can assume 
some kind of convention about atom naming, e.g. the PDB one, or the NMR 
one, etc.

It's much easier to avoid re-inventing the wheel. People may have some 
suggestions if you let us know why you want to write a .gro reader that 
needs to assign atomic numbers.

Mark