Harmonic and Morse bonds

User discussions
1

GROMACS version: 2021.3
GROMACS modification: No

Dear All,

I am interested in studying interactions between 2 molecules for which bond parameters are available in literature. One of these molecules has been parameterized using harmonic bonds while the other with Morse bonds. The latter is intended to have a rigid, planar structure. Is it advisable to mix the two bonded potentials in a single setup? If so, do I need to keep an eye at any potential problems that may arise when mixing two different bond potentials?

Thanks!

Regards,
Raman

2

Hi,
it is not advisable if it implies that you are mixing two force fields with different parameterization strategy.
\Alessandra

3

Thanks for the reply.

The force field is the same in both molecules; the difference lies only in the types of bonds (harmonic and Morse) in the two molecules.