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Amber26 is now available!
We are pleased to announce the release (on April 30, 2026) of version 26
of the Amber software suite.
(How to order.) This represents a
significant update from version 24, which was released in April, 2024.
The Amber26 package adds 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.
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Major new features include:
Improvements to Advanced Methods
- 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.
- Improved REMD structure reservoir options, including reservoirs for H-REMD and flexible reservoir temperature with T-REMD
- Gaussian accelerated MD (LIG-GaMD).
Improved Implicit Solvent Methods
- New tensor-based Poisson-Boltzmann solver backend in PBSA, with GPU acceleration, preconditioning, and matrix-free operation.
- Bundled LibTorch now ships in two versions (2.5.1 and 2.10.0), expanding CUDA support from 11.8 through 13.0.
- Implicit solvent/explicit ion solvent model (GBION). The parameters have been refined to handle DNA and protein-DNA complexes, most importantly the nucleosome.
- Added highly-accurate dSASA method for calculating the solvent accessible surface area in nonpolar solvation free energy calculations, as well as forces required for MD simulations.
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