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.

Add solvent...

... and ions in a few clicks:

Minimize

Perform energy minimization easily...

... load trajectories...

... and visualize plots all within SAMSON:

Equilibrate and simulate

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

Manage jobs

Use the included job manager to perform batch calculations:

And more

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

Reference

GROMACS version 5.1

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