Useful for electrostatic calculations such as Poisson-Boltzmann solvers etc...
Partial charges are assigned according to Charmm22 parameters...
They are written in the B-factor column of the output PDB file, while the Occup. column is assigned to atomic radius.
FAQS: a common mistake involves PDB files that contain OT1 and OT2 atoms for the terminal carboxyl group; the program needs O and OT, namely The carboxyl oxygen "O" is compulsory.
Page last modified 18:10 May 12, 2017.