[gmx-developers] Neural Network

Francesco Guidarelli Mattioli f.guidarellimattioli at gmail.com
Mon Mar 29 14:20:19 CEST 2021

Hi everyone,
I would like to use a force field in GROMACS coming from my Trained Neural
Network. My Neural Network function represents the local potential energy
of an atom i , E_{i}.

E_{i} depends on, say, n descriptors (D_{i1},...,D_{in}),
E_{i}(D_{i1},...,D_{in}) . These descriptors depend on coordinates of atom
i and coordinates of the first, say, 20 nearest neighbour  atoms.

I found the Tabulated interaction functions topics in the reference manual.
It seems possible to use a custom pairwise interaction E(r_{ij})  but not

I'm looking for a routine where:

I can compute at each step the descriptors for each molecule then evaluate
all E_{i} and then derivate it to get forces.


I can tabulate all the descriptors and the corresponding energies and

Is there a way to do something like that in GROMACS? If I have to modify
some source codes, how it could be difficult?

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