There is a certain diffusion process which has to be studied at temperature around 900 degree Celcius. Although the system size is small, I am skeptical about which thermostats we should be using? Can we run it using NAMD/Gromacs. Any leads would be helpful.
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Soumya
Arpit Jain
Yes, it is possible to simulate compounds at 900°C (1173 K) in MD simulations. You can use NVT or NPT ensembles with a suitable thermostat, such as the Berendsen or Langevin thermostat. For high-temperature simulations, it’s crucial to ensure system stability by adjusting the time step and ensuring accurate force field parameters.
All of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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