One question with Gromos Bergers force field

User discussions
1

GROMACS version: 2019.4
GROMACS modification: Yes/No

Dear GROMACS users
When I calculate the density of protein-ligand complex with Bergers force field(GROMOS 54a) and CHARMM36-2019, the density from Bergers is always lower than the density from CHARMM36.

Is it originated from that the Bergers force field use the united-atom representation?

Thank you

2

It’s more likely due to the fact that the Berger parameters are ancient and simply not as good as more modern force fields. This has been demonstrated by many different investigators. The parameters are a few decades old and were derived based on short (< 10 ns) MD simulations, which were state of the art at the time :)

3

Thank you for reply :)