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gromacsPlumed

Molecular dynamics software package

LGPL-2.1-or-later www.gromacs.org gromacsPlumed 2 releases newest changed 17 days ago

version2024.2 attributegromacsPlumed rev

aarch64-darwin f45c6f04c2f013f004bf94e284e95d72898d9393 2026-09-28

aarch64-linux f45c6f04c2f013f004bf94e284e95d72898d9393 2026-09-28

x86_64-darwin 0c190cd98e1f30cdbeff0ca149b2b17564a4a30e 2026-07-03

x86_64-linux f45c6f04c2f013f004bf94e284e95d72898d9393 2026-09-28

systems✓ aarch64-darwin✓ aarch64-linux✓ x86_64-darwin✓ x86_64-linux

$ devbox add gromacsPlumed@2024.2

$ nix shell github:NixOS/nixpkgs/f45c6f04c2f013f004bf94e284e95d72898d9393#gromacsPlumed  # aarch64-darwin

$ nix shell github:NixOS/nixpkgs/f45c6f04c2f013f004bf94e284e95d72898d9393#gromacsPlumed  # aarch64-linux

$ nix shell github:NixOS/nixpkgs/0c190cd98e1f30cdbeff0ca149b2b17564a4a30e#gromacsPlumed  # x86_64-darwin

$ nix shell github:NixOS/nixpkgs/f45c6f04c2f013f004bf94e284e95d72898d9393#gromacsPlumed  # x86_64-linux

JSON: /v2/resolve?name=gromacsPlumed&version=latest

Releases

newest first, as /v2/pkg orders them

Version	arm mac	arm linux	x86 mac	x86 linux	Attribute	Commit	Date	Outputs
2024.2resolved	✓	✓	✓	✓	`gromacsPlumed`	varies	2026-09-13	man, out, dev
2023	✓	✓	✓	✓	`gromacsPlumed`	5ed627539a	2024-09-10	man, out, dev

Prereleases are listed but latest never picks one. “varies” means each system last changed at a different nixpkgs commit — the release page lists them.

Description

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers. GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation, (check the online reference or manual for details), but there are also quite a few features that make it stand out from the competition. See: https://www.gromacs.org/about.html for details.