[gmx-developers] How to obtain the element of an atom?

Lorién López Villellas lorien.lopez at bsc.es
Thu Feb 11 15:30:21 CET 2021

Hi all.

We are working on a new parallel algorithm for imposing constraints based
on SHAKE. We are currently trying to integrate it into GROMACS.

We use the iatoms array (topology of triplets of constraint type, and
indices of the two atoms that compose a bond) just like SHAKE. We need a
way to obtain the element (Carbon, Nitrogen, Hidrogen...) of each of the
atom indexes in iatoms. As far as we have researched, there is no way to
access that data from src/gromacs/mdlib/constr. Where is that information

If there is no way to obtain an atom element, we could also adapt our code
to work with similar information if it exists.

We really appreciate any help you can provide.

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