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AmberTools26 is now available!
AmberTools consists of several independently developed packages that
work well by themselves, and with Amber26. The suite can also be
used to carry out complete molecular dynamics simulations, with either
explicit water or generalized Born solvent models.
The AmberTools suite is free of charge, and its components are mostly
released under the GNU General Public License (GPL). A few components are
included that are in the public domain or which have other, open-source,
licenses. The sander program has the LGPL license.
Overview of AmberTools26
AmberTools26 (released on April 30, 2026) consists of the following major
codes:
- antechamber and MCPB.py: programs to create force
fields for general organic molecules and metal centers
- tleap and parmed: basic preparatory tools for
Amber simulations
- sqm and Quick: semiempirical, DFTB, and
ab initio quantum chemistry codes, for stand-alone calculations or in
QM/MM
- pbsa: performs numerical solutions to
Poisson-Boltzmann models
- 3D-RISM: solves integral equation models for
solvation
- sander: workhorse program for molecular dynamics
simulations
- gem.pmemd: tools for using advanced force
fields
- mdgx: a program for pushing the boundaries of Amber
MD, primarily through parameter fitting. Also includes customizable virtual
sites and explicit solvent MD capabilities.
- cpptraj and pytraj: tools for analyzing
structure and dynamics in trajectories
- mmpbsa.py: energy-based analyses
of MD trajectories
- FEW: Free energy workbench, with tools for various
types of free energy analyses
- fe-toolkit: routines to analyze alchemical free
energy simulations
Among the new features:
- Improved conda package for binary installation
New System Building Capabilities
- Better LEaP support for large systems, with extended pdb-formats and faster parametrization times
- build, a CPPTRAJ based tool to create prmtop
files.
- other cpptraj updates: Detailed
changelog for cpptraj.)
- Antechamber - GAFF2 update MMcif support
- Compute RESP charge using QUICK via antechamber
- ProPrep: A new interactive workflow manager for
preparing AMBER MD and QM/MM simulations of (metallo)proteins.
- packmol-memgen-gui: graphical interface for packmol-memgen
Implicit solvent updates
- Added dSASA method for calculating the solvent accessible surface area in nonpolar solvation free energy calculations, as well as forces required for MD simulations
- Implicit solvent/explicit ion solvent model (GBION). The
parameters have been refined to handle DNA and protein-DNA complexes, most
importantly the nucleosome.
- Bundled LibTorch now ships in two versions (2.5.1 and 2.10.0), expanding CUDA support from 11.8 through 13.0
- New tensor-based Poisson-Boltzmann solver backend in PBSA, with GPU acceleration, preconditioning, and matrix-free operation
New and updated forcefields
- Lignin25 Force Field
- RNA force fields with updated hydrogen-bonding parameters
- New developments for the polarized Gaussian model (pGM) for electrostatic interactions
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