Using Selective Dynamics with MD run
Posted: Sat Dec 14, 2024 6:03 am
Hello,
I have a system of atoms and want to run a MD calculation, keeping few of them fixed along the z-direction. Can I use the selective dynamics tag in this case? It is mentioned that this tag works for the ionic relaxation step, and since AIMD also kind of includes relaxation, I was guessing the selective dynamics tag should also work with the MD calculation.
Please clarify. Thanks