[gmx-users] Implementing an angle-dependent potential
wopkehellinga at gmail.com
Mon May 18 14:13:32 CEST 2015
I am trying to add hydrogen bonds to a coarse grained protein model by Ali
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
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.
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