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 ene
AmberTools25 is available via conda https://ambermd.org/GetAmber.php#ambertools