Macs in Chemistry

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AmberTools19 is now available

The latest update to AmberTools is now available.

AmberTools consists of several independently developed packages that work well by themselves, and with Amber18 itself. The suite can also be used to carry out complete molecular dynamics simulations, with either explicit water or generalized Born solvent models.

AmberTools19 (released on April 25, 2019) 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
  • 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 and amberlite: energy-based analyses of MD trajectories


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