When performing MD simulations on surfaces (adsorbed species on surface), what is more common and sensible: to fix some of the few layers at the bottom (as in usual static calculations) or to allow all atoms to relax?
Thanks...
MD simulations for surfaces
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Re: MD simulations for surfaces
Fixing of several atomic layers is good.
When nothing is fixed the MD can produce
severe deformations or even reconstructions
of the surface.
When nothing is fixed the MD can produce
severe deformations or even reconstructions
of the surface.