The pmemd.cuda GPU Implementation

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

Biomolecules, Free Full-Text

TI Calculation with DDBoost

AMBER14 & GPUs

Performance of Amber 18, NAMD version 2.13 and GROMACS 2018 measured as

CUDA kernels in python

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

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

Amber (PMEMD) GPU Support