search

Electrostatics / pdb2pqr

PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
http://www.poissonboltzmann.org/
Other
125 stars 34 forks source link

Allow hexadecimal ATOM id #383

Open SSchott opened 9 months ago

SSchott commented 9 months ago

Added functionality and test for hexadecimal ATOM id, like in VMD output. Modified PQR parsing from pop to fixed column widths, according to PDB format, except for PQR specific columns.