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.
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.
References
[1] GROMACS version 5.1
[2] van der Spoel, et al. (2005) J. Comput. Chem. 26: 1701-1718.
