[gmx-users] Implementing an angle-dependent potential

[Wopke Hellinga]

Hi all,

I am trying to add hydrogen bonds to a coarse grained protein model by Ali
Ghavami.
The model has one bead per amino acid placed at each C-alpha. The model has
bending and torsion potentials, and also includes non-bonded interactions
like hydrophobicity and electrostatic interactions. (Some beads have
charges).

For the hydrogen bonds, the best thing would be to use a directional
potential, i.e. the interaction would depend not only on distance, but also
on the orientation of both C-alpha's. I was not able to find such a
potential for non-bonded interactions in GROMACS however. Does anyone know
a way to accomplish this in GROMACS?

Any help would be welcome.

Wopke