AmberTools22 is now available!
AmberTools consists of several independently developed packages that
work well by themselves, and with Amber22 itself. 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 AmberTools22
AmberTools22 (released on April 27, 2022) consists of the following major
- NAB/sff: a program build molecules, run MD or apply
distance geometry restraints using generalized Born, Poisson-Boltzmann or
3D-RISM implicit solvent models
- antechamber and MCPB: programs to create force
fields for general organic molecules and metal centers
- tleap and parmed: basic preparatory tools for
- sqm: semiempirical and DFTB quantum chemistry
- pbsa: performs numerical solutions to
- 3D-RISM: solves integral equation models for
- sander: workhorse program for molecular dynamics
- gem.pmemd: tools for using advanced force
- 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
Among the new features:
- New and updated forcefields:
- Lipid21 major update for lipids
- Polarizable water model, OPC3-pol
- New parameters for some fluorinated amino acids
- Quick package for Hartree-Fock and DFT electronic
stucture calculations, with GPU support. Quick is integrated into
sander for QM/MM simulations, and AmberTools22 contains
significant performance improvements, a new geometry optimizer, and support
for spin-unrestricted calculations.
- The 3D-RISM code now supports periodic boundaries, and
has improved performance and scaling for open boundaries
changelog for cpptraj. Changes include GIST improvements, new
cluster analysis, and a "prepareforleap" script with support for
- The PyRESP program supports RESP fitting for both additive and
polariable force fields.
- New constant pressure protocols for the Amber pGM
polarizable force field.