ACEMD

ACEMD is heavily optimized molecular dynamics (MD) engine specially designed to run on NVIDA GPUs. ACEMD is extremely fast (115ns/day for DHFR using 1 GPU) and allows performing MD simulations on the microsecond scale in a single workstation. ACEMD is a fully featured platform (PME, NPT, NVT, TCL, PLUMED, CAMSHIFT), that can read CHARMM/NAMD and AMBER input files. Furthermore, ACEMD works with CUDA and OpenCL and uses similar syntax to other MD software. ACEMD has been validated by numerous studies and powers GPUGrid, one of the largest distributed computing projects worldwide. Parallel, fully supported versions of ACEMD are available through Acellera.

Developers

David Soriano

Versions

• Linux 64: 2306

Citations

M. Harvey, G. Giupponi and G. De Fabritiis, ACEMD: Accelerating biomolecular dynamics in the microsecond time scale, J. Chem. Theory and Comput. 5, 1632 (2009).

M. J. Harvey and G. De Fabritiis, An implementation of the smooth particle-mesh Ewald (PME) method on GPU hardware, J. Chem. Theory Comput., 5, 2371–2377 (2009).

Buch I, Giorgino T and De Fabritiis G, Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations, PNAS (2011), 108, 10184-10189

License Type

This software is distributed under a Non-Profit license.