Supported Applications

ACEMD

Description

a heavily optimized molecular dynamics (MD) engine specially designed to run on NVIDA GPUs. It is extremely fast (115ns/day for DHFR using 1 GPU) and performs MD simulations on the microsecond scale in a single workstation. ACEMD can read CHARMM/NAMD and AMBER input files, works with CUDA and OpenCL, and uses similar syntax to other MD software.
Usage Notes

ACEMD (Basic Mode) is freely available to non-profit labs. Basic mode limits users from running the software on more than one GPU. To access this software, users must register using the htmd_register command. Users will need an ACEMD Pro node-locked license from Acellera to run the software on multiple GPUs.
Installation
Use the following command to install this title with the CLI client: $ sbgrid-cli install acemd
Primary Citation*

M. J. Harvey, G. Giupponi, and G. DeFabritiis. 2009. ACEMD: Accelerating biomolecular dynamics in the microsecond time scale. Journal of Chemical Theory and Computation. 5(6): 1632-1639.
- *Full citation information available through