ACEMD: Molecular dynamics software for GPUs

ACEMD is a production molecular dynamics software specially optimized to run on NVIDIA graphics processing units (GPUs). ACEMD is the first accelerated molecular dynamics engine designed to run on a single GPU, on large cluster infrastructure, and also in the AWS Cloud. Its versatility allows it to read the popular CHARMM and AMBER force field formats. ACEMD features a powerful scripting and extension interface in Python using HTMD, and permits multi-host execution for replica exchange methods. ACEMD has been used to perform molecular dynamics simulations of proteins, oligosaccharides, nucleic acids, and synthetic polymers.

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Use it Free

Download ACEMD Basic to run on a single GPU.


Versions and Pricing

Find out how to unlock the full potential of ACEMD.

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Distinctive Features


Benchmarking conditions: ECC off. CUDA8 and ACEMD ver 3200 or greater. Periodic boundary conditions, 9 A cutoff, PME long range electrostatic grid size 1A, hydrogen mass repartitioning, rigid bonds, Langevin thermostat, time step 4 fs. NVE8 runs the benchmarks in NVE and cutoff 8.

Estimate the performance for your systems


Estimated ns/day (*):

*This estimate calculation is based on a linear regression of the benchmarking curve for 1x GTX1080. Please take the values given as orientative.


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). pdf

M. Harvey, G. Giupponi and G. De Fabritiis, ACEMD: Accelerated molecular dynamics simulations in the microseconds timescale, J. Chem. Theory and Comput. 5, 1632 (2009). pdf

Check the research page for further references.

We also have prepared videos on how to use ACEMD for your reference.


ACEMD customers get email direct access to the developers who will address problems within 24h by writing to

Access all documentation, manuals and protocols.

Everybody is encouraged to use the ACEMD support group. Answers to many questions can already be found there.