Molecular modeling on GPUs

GPU accelerated molecular modelling software

Programs

• Abalone – Molecular Dynamics
• ACEMD on GPUs since
• AMBER on GPUs
• on GPUs version –
• BigDFT Ab initio program based on wavelet
• Quantum chemistry and molecular mechanics
• ligand-based virtual screening
• CP2K Ab initio molecular dynamics
• Desmond on GPUs, workstations, and clusters
• Firefly

• – GPU Optimized Monte Carlo simulation engine
• – Graphical processors for Many-Particle Dynamics
• GROMACS on GPUs
• – Highly Accelerated Large-scale MD package
• – Highly Optimized Object-oriented Many-particle Dynamics—Blue Edition
• LAMMPS on GPUs version –
• DFT-Based GPU optimized code -
• Octopus has support for OpenCL.
• – DNA and RNA coarse-grained simulations on GPUs
• – Plane-Wave Density Functional Theory simulations
• TeraChem – Quantum chemistry and ab initio Molecular Dynamics
• TINKER on GPUs.
• VMD & NAMD on GPUs
• YASARA runs MD simulations on all GPUs using OpenCL.

  API

• – has an open C level API for quantum chemistry simulations on GPUs, provides GPU-accelerated version of Q-Chem
• – an API for accelerating molecular dynamics on GPUs, v1.0 provides GPU-accelerated version of GROMACS
• – an open-source platform-independent library for molecular dynamics simulations on modern shared-memory parallel architectures.

  Distributed computing projects

• distributed supercomputing infrastructure
• Folding@home distributed computing project