ACEMD

 Acemd is the most advanced molecular dynamics GPU software acemd is a comprehensive molecular dynamics isaca cisa question bank simulation software package, which can run efficiently on NVIDIA GPU. The main advantage of acemd is that it can greatly improve the simulation efficiency (tens or even hundreds of times) and scientific research efficiency. 

The main functions and features of acemd fully cover the functions of amber, CHARMM, namd, cellmd and gromos partially cover the functions of lammps and GROMACS include particle mesh Ewald (PME) and generalized reaction force field easily read the force fields of CHARMM and amber support plug-ins such as metadynamics and steered MD support umbrella sampling, Replica exchange and other plug-ins run time step is more than 4fs rigid and flexible hydrogen bonding fully compatible with CUDA and OpenCL support TCL script facilitate continuous modification of simulation conditions according to simulation results good stability and reliability performance comparison Fermi is a gtx580 GPU. Kepler is a gtx680 GPUGPU. Tesla is a M2090. ECC o. CUDA4.2 and ACEMD ver 2400. DHFR, dihydrofolate reductase solvated in water, 23558 atoms, periodic boundary conditions, 9 A cuto, PME long range electrostatic 64×64x64, hydrogen mass repartitioning, rigid bonds, Langevin thermostat, time step 4 fs. Time step 2 fs NAMD and AMBER, 2.5 fs DESMOND and 4 fs GROMACS. AMBER 8 A cuto. Source DESMOND: Source GROMACS: Hess B., et aws networking certification al. J Chem Theory Comput 2008, 4 (2): 435. doi:10.1021/ct700301q. Source NAMD: 

Fermi is a GTX580 GPU. Kepler is a GTX680 GPU. Tesla is a M2090. ECC o. CUDA4.2 and ACEMD ver 2400. DHFR, dihydrofolate reductase solvated in water, 23558 atoms, periodic boundary conditions, 9 A cuto, PME long range electrostatic 64×64x64, hydrogen mass repartitioning, rigid bonds, Langevin thermostat, time step 4 fs. Time step 2 fs NAMD and AMBER, 2.5 fs DESMOND and 4 fs aws networking certification GROMACS. AMBER uses 8 A cuto. Source AMBER: Source GROMACS: Source NAMD: Acellera