Prepare, minimize, equilibrate, and simulate systems using GROMACS on your computer or in the cloud.
This extension seamlessly integrates the popular GROMACS molecular dynamics simulation package into SAMSON.
Prepare simulations using the most popular force fields provided with GROMACS, or add custom force fields and topology files, for example to simulate protein-ligand systems or any parameterized molecules.
Perform NVT and NPT equilibrations, as well as production simulations, in just a few clicks.
Run calculations locally, or use computing credits to perform simulations in the cloud directly from SAMSON.
For more information about all features of the GROMACS Wizard, please refer to the GROMACS Wizard tutorial.
References
[1] GROMACS version 2021
[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
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2. Download
and install SAMSON on your computer
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3. Come back to this page to add the extension to your
account
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When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.