The pmemd.cuda GPU Implementation

CUDA kernels in python

Amber Hardware & Software Configurations

Fast and Flexible GPU Accelerated Binding Free Energy Calculations within the AMBER Molecular Dynamics Package

Running AMBER on a GPU Cluster - Microway

Toward Fast and Accurate Binding Affinity Prediction with pmemdGTI: An Efficient Implementation of GPU-Accelerated Thermodynamic Integration.

Automated docking refinement and virtual compound screening with absolute binding free energy calculations

TI Calculation with DDBoost

Fast Implementation of the Nudged Elastic Band Method in AMBER

Fast Implementation of the Nudged Elastic Band Method in AMBER

GPU-Accelerated All-atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber

GUI and output for statistical comparison of dynamic motion

AMBER14 & GPUs

GUI for setup and control of Amber18/20 molecular dynamics simulations

The pmemd.cuda GPU Implementation

PDF) Accelerators for Classical Molecular Dynamics Simulations of Biomolecules