This section is part of the GROMACS Wizard tutorial. Once the system has been successfully minimized and the system’s temperature has stabilized at the desired value, it is necessary to apply pressure to the system until it reaches the correct density. This second equilibration phase is aimed at stabilizing the system’s density at the desired value by performing equilibration using the NPT ensemble (constant Number of particles, Pressure, and Temperature) also known as “isothermal-isobaric”. Switch to the Equilibrate (NPT) tab. Selecting input … Continue reading GROMACS Wizard – Step 4: NPT Equilibration

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