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MD simulations for surfaces

Posted: Mon Jun 06, 2016 4:16 am
by hat343
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...

Re: MD simulations for surfaces

Posted: Mon Jun 06, 2016 1:49 pm
by admin
Fixing of several atomic layers is good.
When nothing is fixed the MD can produce
severe deformations or even reconstructions
of the surface.