GROMACS

Available Versions:

version 2025.1 / 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-highcpu-180) hosted on Google Cloud (GCP). 

You can copy paste this Python script, 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 29 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

AMR-Wind

cans

CaNS

CM1

CM1

coawst

COAWST

CP2K

CP2K

delft3d

Delft3D

dualsphysics

DualSPHysics

Finite Volume Community Ocean Model

FVCOM

fds

FDS

gromacs

GROMACS

GX

GX

nwchem

NWChem

octopus

Octopus

OpenFAST

OpenFAST

openfoam-esi

OpenFOAM (ESI)

openfoam-foundation

OpenFOAM (Foundation)

opensees

OpenSees

opentelemac

OpenTelemac

Quantum ESPRESSO

Quantum ESPRESSO

reef3d

REEF3D

schism

SCHISM

sfincs

SFINCS

SNL-SWAN

SNL-SWAN

splishsplash

SPlisHSPlasH

swan

SWAN

swash

SWASH

wavewatch3

WAVEWATCH III

wrf

WRF

xbeach

XBeach

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