GPU_Apps_Catalog_Mar5_WEB_Singles_pdf.docVIP

Research: Higher Education and Supercomputing COMPUTATIONAL CHEMISTRY AND BIOLOGY Molecular Dynamics APPLICATION DESCRIPTION SUPPORTED FEATURES MULTI-GPU SUPPORT ACEMD GPU 的分子力学模拟 部队涉及，隐式和显式溶剂 Written for use only on GPUs Yes AMBER CHARMM 程序来模拟分子套件 生物分子动力学 PMEMD Explicit Solvent and GB Implicit Solvent Yes Yes MD 包来模拟分子 生物分子动力学 Implicit (5x), Explicit (2x) Solvent via OpenMM. Native CUDA port in development DESMOND DL-POLY Folding@Home High-speed molecular dynamics simulations of biological systems on conventional commodity clusters. The code uses novel parallel algorithms and numerical techniques to achieve high performance and accuracy Yes Yes Yes Simulate macromolecules, polymers, ionic systems, etc on a distributed memory parallel computer Two-body forces, Link-cell pairs, Ewald SPME forces, Shake VV A distributed computing project that studies Powerful distributed computing molecular protein folding, misfolding, aggregation, and dynamics system; implicit solvent and related diseases folding GPUGrid.net GROMACS HALMD A distributed computing project that uses GPUs for molecular simulations High-performance all-atom biomolecular simulations; explicit solvent and binding Yes Simulation of biochemical molecules with complicated bond interactions Implicit (5x), Explicit (2x) Solvent Yes Large-scale simulations of simple and complex liquids Simple ?uids and binary mixtures (pair potentials, high-precision NVE and NVT, dynamic correlations) Single only HOOMD-Blue LAMMPS NAMD Particle dynamics package written grounds up for GPUs Written for use only on GPUs Yes Yes Yes Yes Classical molecular dynamics package Lennard-Jones, Gay-Berne, Tersoff, and many more potentials Designed for high-performance simulation of large molecular systems Full electrostatics with PME and most simulation features; 100M atom capable OpenMM Library and application for molecular dynamics for HPC with GPUs Implicit and explicit solvent, custom forces  Quantum Chemist