[gmx-developers] machine-learned potential (GAP)

[Fernanda Duarte]

Dear GROMACS developers,

Would it be possible to utilise an additive potential alongside that calculated in GROMACS from standard force-fields? Specifically, we are looking at using a machine-learned potential (GAP) to introduce the effect of a metal ion centre into an MM (water) system. We’d like to train the potential on the difference between an QM/MM calculations with and without Pd, then sum the difference in force experienced by the surrounding atoms to the MM force calculated using the normal MM strategy (and likewise with the energy). In practice: include a standard dummy metal centre and then leave it with 0 vdw/charges and introduce the potential on the top of the empirical one. it will replace the metal + add extra forces to the water close.
The potential is implemented within QUIP (https://github.com/libAtoms/QUIP), written largely in fortran95. It requires the number of atoms (int), atomic numbers (int, Nx1 array), positions (dp, Nx3 array). We would like to have this as an external source of forces on the central atom and wonder if the IForceProvider interface would provide a way to do so. If so, is this possible in the current implementation?


Many thanks in advance for your help.


Best wishes,

Fernanda


Dr Fernanda Duarte

Associate Professor of Chemistry

Fellow and Tutor at Hertford College

Chemistry Research Laboratory
Mansfield Road
University of Oxford
Oxford OX1 3TA UK


E:fernanda.duartegonzalez at chem.ox.ac.uk

T: 01865282770

W:http://fduartegroup.org

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