MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter

Abstract

In this paper, we announce the public release of a massively parallel, graphics processing unit (GPU)-accelerated software, which is the first to combine both coarse-grained particle simulations and field-theoretic simulations in one simulation package. MATILDA.FT (Mesoscale, Accelerated, Theoretically Informed, Langevin, Dissipative particle dynamics, and Field Theory) was designed from the ground-up to run on CUDA-enabled GPUs with Thrust library acceleration, enabling it to harness the possibility of massive parallelism to efficiently simulate systems on a mesoscopic scale. It has been used to model a variety of systems, from polymer solutions and nanoparticle-polymer interfaces to coarse-grained peptide models and liquid crystals. MATILDA.FT is written in CUDA/C++ and is object oriented, making its source-code easy to understand and extend. Here, we present an overview of the currently available features, and the logic of parallel algorithms and methods. We provide the necessary theoretical background and present examples of systems simulated using MATILDA.FT as the simulation engine. The source code, along with the documentation, additional tools, and examples, can be found on the GitHub MATILDA.FT repository.

Effects of Associative Interactions on the Phase Behavior of Complex Coacervates

“…All simulations presented in this article were performed using MATILDA.FT, our in-house GPU-accelerated software, which is available open source on GitHub. A detailed discussion of the TILD method, the associated theoretical background, and the implementation details can be found in our previous paper announcing the public release of the code …”

“…is supported by the Frontera Computational Science Fellowships Program and the Department of Physics and Astronomy at the University of Pennsylvania. Simulations were performed using MATILDA.FT . Part of the data analysis and generation of images for the publication was done using OVITO Pro .…”

The effect of monomer polarizability on the stability and salt partitioning in model coacervates

“…All simulations are performed using MATILDA.FT, our in-house GPU-accelerated software which available open-source on GitHub. A detailed discussion of the TILD method, the associated theoretical background, and the implementation details can be found in our previous manuscript, 56 and the relationship between the TILD method and related field-theoretic approaches has recently been outlined. 57,58…”

“…Simulations were performed using MATILDA.FT. 56 Part of the data analysis and generation of images for the publication was done using OVITO Pro. 71…”

GCMe: Efficient Implementation of the Gaussian Core Model with Smeared Electrostatic Interactions for Molecular Dynamics Simulations of Soft Matter Systems

“…24−26 These types of models have been used recently to study the liquid−liquid phase separation and dynamics in polymer solutions and melts. 10,11,27−30 In particular, Jedlinska et al 31 and Lequieu 12 have employed Gaussian-distributed particle densities in their multirepresentation simulation approaches to convert between particle-and field-based representations. Our model, henceforth referred to as GCMe, combines the GCM with smeared electrostatic interactions from Gaussian charge distributions.…”