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AmberTools25 is now available!
AmberTools consists of several independently developed packages that
work well by themselves, and with Amber24. 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 AmberTools25
AmberTools25 (released on April 30, 2025) 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 (more coming soon):
- Improved conda package for binary installation
- New and updated forcefields:
- Inclusion of the ABCG2 charge model for GAFF2
- New developments for the polarized Gaussian model
(pGM) for electrostatic interactions
- GPU improvements for PBSA, RISM and QUICK
modules
- Quick package for Hartree-Fock and DFT electronic
stucture calculations, with GPU support. Quick is integrated into
sander for QM/MM simulations, and AmberTools25 contains
significant performance improvements, support for f basis functions, an updated geometry optimizer, and support
for spin-unrestricted calculations.
- cpptraj updates: (See also a Detailed
changelog for cpptraj.)
- fe-toolkit updated package of routines to analyze
alchemical free energy calculations.
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