[gmx-users] AIREBO and multibody non-bonded potentials in GROMACS

Peter Kroon p.c.kroon at rug.nl
Tue Nov 3 12:25:11 CET 2015

Dear list,

I need to model disulfide exchange reactions in an efficient way. A
literature search turned up the AIREBO formalism postulated by Brenner
at al[1]. I would like to implement this in Gromacs 5.1 as a non-bonded
functional form which has an angle dependence. So, my questions:
1) Has anybody on this list already implemented a multibody non-bonded
potential in Gromacs who would be willing to share his/her implementation?
2) What would be the best way to implement this? I will probably need to
implement both the functional itself, as well as parsing the new
topology parameters.
3) Are there any fundamental problems with using multi-body potentials
that I need to be aware of?

Thanks in advance,

[1] DOI: 10.1088/0953-8984/14/4/312

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