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Amber16 is now available!

We are pleased to announce the release (on April 30, 2016) of version 16 of the Amber software suite. (How to order.) This represents a significant update from version 14, which was released in April, 2014.

The Amber16 package builds on AmberTools16 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:

  • Semi-Isotropic Pressure Scaling (GPU)
  • Charmm VDW Force Switch (CPU, GPU)
  • Enhanced NMR Restraint support + R^6 averaging support (GPU)
  • Gaussian Accelerated Molecular Dynamics (CPU, GPU)
  • Support for external electric fields (CPU)
  • Expanded umbrella sampling support (GPU)
  • Constant pH supported with replica exchange along pH coordinate (GPU)
  • Support for gas phase MD (igb=6) (CPU, GPU)
  • Support and significant performance improvements for the latest Kepler, Maxwell and Pascal GPUs from NVIDIA.

Coming soon, via the Amber update mechanism (which is automatically run when you execute the configure script):

  • Adaptively-biased MD, now with "well-tempering" and other improvements
  • Support for Intel Knights Landing Xeon Phi on date of release.
  • Improved CPU GB performance and scaling.
  • Improved CPU PME performance and scaling.
  • Thermodynamic integration and FEP support on GPU.
  • Support for external electric fields (GPU).
  • NVIDIA Pascal GPU optimizations.
  • Support for CUDA 8.0.

"Insert clever motto here."

Last modified: Feb 10, 2018