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GROMACS Wizard

Publisher: OneAngstrom

Updated: November 19, 2020


Latest versions

Windows: 1.0.1 on SAMSON 1.0.0

Linux: 1.0.1 on SAMSON 1.0.0

Mac: 1.0.1 on SAMSON 1.0.0

Non-euro prices are given for information purposes only.
The reference price is the one in euros.

Free trial

Try 30 days
No credit card required

Monthly plans

Academic
$17.46 / mo
Commercial
$174.63 / mo

Yearly plans

Academic
$174.63 / year
Commercial
$1,746.28 / year

GROMACS Wizard

Publisher: OneAngstrom

Updated: November 19, 2020


Latest versions:

- Windows: 1.0.1 on SAMSON 1.0.0

- Linux: 1.0.1 on SAMSON 1.0.0

- Mac: 1.0.1 on SAMSON 1.0.0

Prepare, minimize, equilibrate, and simulate systems using GROMACS.

This SAMSON Element allows you to easily use GROMACS and integrate its most powerful functionalities into your modeling and simulation workflow.

This element uses GROMACS version 5.1.

Prepare models

Prepare simulations using the most popular force fields provided with GROMACS. You can even add custom force fields.

Prepare models

Add solvent...

Add solvent

... and ions in a few clicks:

Add ions

Minimize

Perform energy minimization easily...

Minimize

... load trajectories...

Load minimization trajectories

... and visualize plots all within SAMSON:

Show plots

Equilibrate and simulate

Launch NVT and NPT equilibrations, as well as production simulations, in a few clicks:

Show plots

Manage jobs

Use the included job manager to perform batch calculations:

Show plots

And more

For more information about all features of the GROMACS Wizard, please refer to the GROMACS Wizard tutorial.

References

[1] GROMACS version 5.1

[2] van der Spoel, et al. (2005) J. Comput. Chem. 26: 1701-1718.

GROMACS Wizard is an extension for SAMSON,
the integrated platform for molecular design.

To use GROMACS Wizard:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.