New: join the GROMACS Wizard community on the new Discord server at https://s-c.io/gwd.

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.