GROMACS Available Versions:
version 2025.0 / version 2022.2
Available Versions:
version 2025.0 / version 2022.2
GROMACS is an open-source software suite widely used for simulating biochemical molecules such as proteins, lipids, and nucleic acids, but its speed and efficiency make it suitable for a range of non-biological systems, including polymers and fluid dynamics.
With Inductiva, you can speed up your GROMACS simulations by sending them to Cloud machines with hundreds of cores or to top-tier Cloud GPUs.
How to Run GROMACS on the Cloud
Running your GROMACS simulations on the Cloud is easy. All you need is to create a short Python script that points Inductiva to the simulation artifacts you have on your computer, and we will take it from there.
On the right, we show how to use the Inductiva API to send a GROMACS simulation to a 180 vCPU machine (c3d-standard-180) hosted on Google Cloud (GCP).
You can copy paste this Python script and adapt it to your own case and specify the GROMACS version you want to run. Your simulation will start right away, without waiting in a queue.
"""GROMACS example."""
import inductiva
# Allocate Google cloud machine
cloud_machine = inductiva.resources.MachineGroup( \
provider="GCP",
machine_type="c3d-highcpu-180")
my_gmx_command = [
# List the GROMACS commands you wish to execute
]
# Initialize the Simulator
gromacs = inductiva.simulators.GROMACS()
# Run simulation with config files in the input directory
task = gromacs.run( \
input_dir="path/to/my/gromacs/files",
commands=my_gmx_command,
on=cloud_machine)
# Wait for the simulation to finish and download the results
task.wait()
cloud_machine.terminate()
task.download_outputs()
We've got 22 simulators ready for you to explore.
Just one click away from running your favorite open-source simulators on the cloud and at scale!
Why not give it a try? Explore our example codes and discover everything our API can offer.
AMR-Wind
CaNS
COAWST
CP2K
DualSPHysics
FVCOM
FDS
GROMACS
GX
NWChem
OpenFAST
OpenFOAM (ESI)
OpenFOAM (Foundation)
OpenSees
Quantum ESPRESSO
REEF3D
SCHISM
SNL-SWAN
SPlisHSPlasH
SWAN
SWASH
XBeach
