The AMBER 20 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
Exxact AMBER Certified GPU Systems
The main driving force behind the AMBER GPU development has been to bring supercomputer power and performance to individual desktops with an economical price, high power efficiency and a system created to benefit the widest range of researchers. Exxact has teamed up with the AMBER development team to engineer a series of AMBER GPU computing solutions that provide the optimum price performance for AMBER users.
All Exxact AMBER systems come preinstalled with the latest version and updates.Each system is fully turnkey, ready to run out of the box, and provides guaranteed performance. This provides a solution for scientists to acquire optimal workstations and clusters for running GPU AMBER (and regular CPU AMBER simulations as well).
The solution from Exxact allowed us to iterate quickly during the development of Snap It to the point where model development became interactive. We were so impressed with both the hardware and responsiveness of the support team that we recently made further investments with Exxact by purchasing a TensorEX 8-GPU turn-key deep learning solution.