roitberg-group/torchani-amber
Interface enabling use of ANI-style, and other NN-IPs in the Amber molecular dynamics software suite. Works with both Amber engines, sander and pmemd.
This tool helps computational chemists and biophysicists perform molecular dynamics or minimization simulations using advanced neural network interatomic potentials (NN-IPs) within the Amber software suite. It takes a molecule or system setup (like PDB files and force field parameters) and calculates energies and forces with deep neural networks, outputting detailed simulation trajectories and energetic data. This allows researchers to explore the behavior of molecules with higher accuracy, especially for complex systems.
Use this if you are a computational chemist or biophysicist who wants to integrate state-of-the-art machine learning potentials like ANI-1x, ANI-2x, AimNet 2, or Nutmeg directly into your Amber molecular dynamics simulations to improve accuracy.
Not ideal if you are looking for a standalone molecular dynamics package or if your research strictly requires traditional force field simulations without any machine learning components.
Stars
12
Forks
2
Language
Fortran
License
MIT
Category
Last pushed
Mar 04, 2026
Commits (30d)
0
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