Re: [gmx-users] Protonation state of aminoacids from pdb and pdb2gmx

2020-04-06 Thread Justin Lemkul
On 4/6/20 8:10 AM, Javier Luque Di Salvo wrote: Dear Gromacs users, I'm aware that there might be plenty of discussions on this matter, anyway I would like to get your advice. Which is the proper way to know the protonation state that is generated with pdb2gmx? I have downloaded a pdb file

[gmx-users] Protonation state of aminoacids from pdb and pdb2gmx

2020-04-06 Thread Javier Luque Di Salvo
Dear Gromacs users, I'm aware that there might be plenty of discussions on this matter, anyway I would like to get your advice. Which is the proper way to know the protonation state that is generated with pdb2gmx? I have downloaded a pdb file from the Protein Data Bank. The structure has no