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Amber20 is now available!

We are pleased to announce the release (on April 31, 2020) of version 20 of the Amber software suite. (How to order.) This represents a significant update from version 18, which was released in April, 2018.

The Amber20 package builds on AmberTools20 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
  • Reservoir and hybrid replica exchange additions
  • "Ligand" and "peptide" version of Gaussian accelerated MD
  • New interface to external force libraries with support for MB-pol simulations with MBX
  • Support for NVLINK interconnects through NCCL library, and other changes that affect parallel-GPU simulations

"How's that for maxed out?"

Last modified: May 8, 2020