GROMACS version: 2020.3

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 more.

I’m looking for a routine where:

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

or

I may tabulate all the descriptors and the corresponding energies and forces.

Is there a way to do something like that in GROMACS?

FGM