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.
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.
