[gmx-users] How the pH is reflected in Gromacs?

ZHANG Cheng 272699575 at qq.com
Wed May 17 17:18:30 CEST 2017

Dear Gromacs,I am simulating pH 4 condition. I interactively assign the protonation of chargeable residues of a protein based on PDB2PQR results by setting pH=4 in the "pKa Options" (http://nbcr-222.ucsd.edu/pdb2pqr_2.1.1/).

I do not add citrate or acetate molecules to the simulation box. So if the pH 4 condition could still be reflected?

Thank you.

Yours sincerely

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