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GROMACS (with ML)

Rating:

4.6 / 5.0

Tags

molecular dynamics, machine learning, GROMACS, neural networks, PyTorch, NNPot, simulation

Categories:
HealthcareMachine learning and neural networksScientific Research
Creator Open Source Community
Date 2023-04-01
Platforms Linux, macOS, Windows
Status Active
Website gromacs.org
Price Model Free (Open Source)
Sections:
Drug DiscoveryModel TrainingModeling and SimulationScientific Data Analysis

Pricing Details

GROMACS is open-source software and is freely available for use. There are no licensing fees associated with its use.

Features

High-performance molecular dynamics simulations; Support for neural network potentials through NNPot module; Integration with PyTorch for machine learning models; Hybrid simulations combining machine learning and traditional force fields; Open-source and freely available.

Integrations

PyTorch, CUDA, OpenCL

Preview

GROMACS integrates machine learning through the NNPot module, enabling the use of neural network potentials in molecular dynamics simulations. This integration allows for more accurate modeling of molecular systems by leveraging machine learning techniques to predict forces and energies. The NNPot module supports models trained in PyTorch and facilitates hybrid simulations combining machine learning and traditional force fields.