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Amber22 is now available!

We are pleased to announce the release (on April 27, 2022) of version 22 of the Amber software suite. (How to order.) This represents a significant update from version 20, which was released in April, 2020.

The Amber22 package builds on AmberTools23 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides (much) better performance on multiple CPUs, and dramatic speed improvements on GPUs.

Major new features include:

• Major extensions for alchemical free energy calculations using soft-core potentials, and some advanced lambda scheduling options. New ability to use SHAKE with TI.
• 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 configurations.
• Support in pmemd and mdgx for more types of "extra points".