Useful links:

Amber24 is now available!

We are pleased to announce the release (on April 30, 2024) of version 24 of the Amber software suite. (How to order.) This represents a significant update from version 22, which was released in April, 2022.

The Amber24 package builds on AmberTools24 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides (much) better performance on multiple CPUs, and dramatic speed improvements on GPUs.

Major new features include:

• General support for AMD GPUs
• Enhancements to alchemical transformation pathways/softcore potentials and alchemical enhanced sampling (ACES) method:
• advanced lambda scheduling options including new tools for optimized phase space overlap lambda-spacing
• scaffold-hopping and absolute binding free energy capability through lambda-dependent "Boresch" bond, angle, and torsion restraints
• lambda-dependent RMSD-fitting restraints to floating reference molecular scaffolds
• non-equilibrium work framework (Jarzynski and Crooks equations) for alchemical free energy transformations and end-state (e.g., MM->QM or MM->ML) book-ending simulations
• advanced methods for network-wide alchemical free energy analysis of protein-ligand binding thermodynamic graphs with cycle closure and experimental constraints.
• Methods for studying ligand-protein interactions using Gaussian accelerated MD (LIG-GaMD).
• All-atom PME continuous constant pH MD (GPU only).
• Implicit solvent/explicit ion solvent model (GBION).
• Updates to self-guided Langevin dynamics, using both momentum and force guiding factors; updated replica exchange capability.