GROMACS Wizard – Step 5: Production Molecular Dynamics Simulation
This section is part of the GROMACS Wizard tutorial. Once the equilibration of the system is completed – the system’s temperature and density have stabilized at the desired values – we can finally run a production molecular dynamics (MD) simulation. Switch to the Simulate tab. Selecting input structure When launching the NPT Equilibration step, GROMACS Wizard requires you to provide one of the following: The path to a GRO file resulting from the previous step: either a GRO file resulting from … Continue reading GROMACS Wizard – Step 5: Production Molecular Dynamics Simulation
