Category:Beginners

From wiki.gromacs.org

For those just starting out with GROMACS and / or MDS it can be very daunting. It is highly recommended that the various and extensive documenation that has been made available for GROMACS is read first, plus papers published in the area of interest.

[edit] Resources

• GROMACS Manual - very detailed document that can also act as a very good introduction for MDS in general.
• Flow Chart - simple flow chart of a typical GROMACS MD run of a protein in a box of water.
• GROMACS Flowsheet - flowsheet of the general procedure for performing a molecular dynamic simulation using GROMACS. Shows linkage between files required and generated in each step and general command lines used.
• Introduction to Molecular Dynamics.
• Molecular dynamics simulations and GROMACS introduction (slides,video) - force fields, integrators, control of temperature and pressure (Berk Hess).
• Introduction to modelling. From quantum to classical mechanics (slides,video) - (H.J.C. Berendsen).
• Molecular dynamics simulations. Methods and applications (slides,video) - (H.J.C. Berendsen).