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

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