GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e simulate the Newtonian equations of motion for systems with hundreds to millions of particles. GROMACS is able to work with many biochemical molecules like proteins, lipids and nucleic acids.

The GROMACS web portal combines the versatility of this molecular dynamics package with the calculation power of the eNMR grid. This will enable you to perform many simulations from the comfort of your internet browser anywhere in the world. The server is free of charge for academic users and is furthermore aimed to provide a user friendly and efficient MD experience by performing many preparation and optimization steps automatically.

More information about the GROMACS web server is available in the online documentation and the GROMACS user support forum.

The GROMACS server provides two interfaces allowing the user to start runs from either a structure file or from a binary run input file.

The GROMACS web portal applies a fare share policy to resources by constraining simulation parameters based on user privilege groups distinguishing between “easy“ access privileges (10.0 nanoseconds max. simulation time, molecules restricted to 1200 residues, 5 active projects ), “expert“ ( 20.0 nanoseconds max. simulation time and 10 active projects) or “guru“ privileges ( 50.0 nanoseconds max.simulation time and 20 active projects).