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Updated: Jan 10, 2026

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GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates.

Indranil Mal1, Milan Kočí1,2, Paolo Nicolini1

  • 1FZU - Institute of Physics of the Czech Academy of Sciences Na Slovance 2, Prague 18 200, Czech Republic.

Journal of Chemical Theory and Computation
|November 26, 2025
PubMed
Summary
This summary is machine-generated.

GridFF significantly accelerates molecular simulations on surfaces by using spatial grids, reducing computational costs by orders of magnitude. This method enables rapid, accurate modeling of molecular behavior in surface science applications.

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Area of Science:

  • Computational Chemistry
  • Surface Science
  • Molecular Dynamics

Background:

  • Simulating molecular interactions on rigid substrates is computationally intensive.
  • Traditional atomistic models struggle with the scale required for complex surface phenomena.

Purpose of the Study:

  • To develop an efficient computational method for simulating molecules on rigid substrates.
  • To enable high-throughput modeling of molecular self-assembly and adsorption on surfaces.

Main Methods:

  • GridFF projects molecule-substrate interactions onto precomputed spatial grids using tricubic B-spline interpolation.
  • The method is implemented in the open-source FireCore package, with both CPU and GPU versions available.
  • GridFF can incorporate potentials derived from *ab initio* electron densities.

Main Results:

  • GridFF achieves 100-1000× speedup over traditional all-atom simulations on CPUs.
  • GPU implementation enables sampling millions of configurations per second for rapid exploration.
  • Accuracy of forces and trajectories is maintained compared to pairwise atomistic models.

Conclusions:

  • GridFF offers a computationally efficient and accurate approach for molecular simulations on surfaces.
  • The method facilitates high-throughput modeling of molecular self-assembly, adsorption, and scanning probe manipulation.
  • GridFF advances the capabilities for studying complex surface science phenomena.