[gmx-users] more than one protonation per residue with pdb2gmx

[reisingere at rostlab.informatik.tu-muenchen.de]

Hi everybody,

I wanted to ask if there is a possibility to tell pdb2gmx which residues I
want to be protonated or not.
So that I can for example say HIS at position 29 shell be protonated twice.

I need this for further electrostatic analysis.

Thank you,
Eva