Get element from MD engine

[joan.c...@gmail.com]

Dear all,

I am just wondering if there is a function in plumed that would allow me to get the element of an atom as a string (getting the atom name or the atomic number would work to) at the beginning of an MD simulation (so getting it form the MD engine). 

I have seen that PDB class has the getAtomName() function, so as a last resort, I'll just get it from a pdb file supplied in plumed.dat, but for what I want to do, I feel like getting it from the MD engine would be cleaner and easier.

Thanks

[Giovanni Bussi]

Hi!

No it is not. We have no API actually to pass the names from the MD code to PLUMED, so currently the only way to access names within PLUMED is if they are read from a PDB

Giovanni

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Giovanni Bussi

Email: bu...@sissa.it

Web: https://bussilab.org

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