Amber22 and AmberTools22 (2022) version software download it is a molecular dynamics simulation software in computational chemistry. Amber22 Assisted Model Building with Energy Refinement is a computational chemistry software that is developed and used to simulate the molecular dynamics of multi-particle systems based on Newton’s equations of motion. AMBER software is used to investigate and simulate biological systems.
AmberTools consists of several independent software packages such as NAB, Antechamber, LEaP, pbsa, ptraj. The main difference between Amber and AmberTools is that AmberTools does not include Sander. Sander is the most important program for performing molecular dynamics simulations in Amber.
Major new features in Amber22 include:
- REST2-like enhanced sampling.
- Methods for studying protein-protein interactions using Gaussian accelerated MD (PPI-GaMD).
- Updates to self-guided Langevin dynamics, using both momentum and force guiding factors; new connections to the canonical ensemble.
- Kernel Modified MD allows on-the-fly updates to forcefields based on training
- Major extensions for alchemical free energy calculations using soft-core potentials, and some advanced lambda scheduling options. New ability to use SHAKE with TI.
- Support in pmemd and mdgx for more types of “extra points”.
- 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
Amber22 + AmberTools22 Software details:
- Supported OS: Linux
- File Size: 601 MB