Fix elements of created atoms

Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

http://www.poissonboltzmann.org/

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Fix elements of created atoms #195

Closed stefdoerr closed 3 years ago

stefdoerr commented 3 years ago

I don't like much this approach since there can exist atoms in some FFs which don't have the element as the first letter. But the real fix would require storing the elements in the FF files and would require more refactoring. In any case this fixes issue https://github.com/Electrostatics/pdb2pqr/issues/193