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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.

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Overview of AmberTools22

AmberTools22 (released on April 27, 2022) consists of the following major codes:

  • 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 Amber simulations
  • sqm: semiempirical and DFTB quantum chemistry program
  • 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

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
  • Detailed changelog for cpptraj. Changes include GIST improvements, new cluster analysis, and a "prepareforleap" script with support for carbohydrates.
  • The PyRESP program supports RESP fitting for both additive and polariable force fields.
  • New constant pressure protocols for the Amber pGM polarizable force field.

"How's that for maxed out?"

Last modified: Apr 27, 2022