pH dependent simulation

User discussions
1

GROMACS version:2020.6
GROMACS modification: Yes/No
How to do pH dependent simulation using gromacs? I want to simulate a DNA and a ligand under two different pH environments?

2

Hi Trideep

There is abundant information online on how to do pH-dependent simulations. You can start watching this YouTube lecture by Noora Aho and follow the extensive literature on the topic.

All the best,

d.