[gmx-users] -ignh command removes protonation site of interest

Neena Susan Eappen neena.susaneappen at mail.utoronto.ca
Tue Apr 16 00:30:49 CEST 2019

Hello gromacs users,

I started with a peptide where protonation site was on a carbonyl oxygen. However, using -ignh command in pdb2gmx, I lose that proton from there. Any insights on how to move forward?

Many thanks,

More information about the gromacs.org_gmx-users mailing list