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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