Re: Steered Molecular Dynamics

From: Bassam Haddad (
Date: Fri Aug 25 2017 - 12:38:14 CDT

Hi Abhaysinh,

I think you should be able to constrain your silicon atoms with a hard
spring constant, then use their collective center of mass as the anchor to
the dummy atom that is being pulled.


On Thu, Aug 24, 2017 at 11:28 AM, Abhaysinh Gaikwad <> wrote:

> Hello All,
> My system contains of two objects/geometries, one of silicon and one of
> gold. The gold substrate is fixed at the bottom using fixed atom
> constraints. The substrate with silicon is on the top and needs to be moved
> to the gold atoms at a given velocity. However, the silicon atoms need to
> maintain their shape configuration during downward movement. Can anyone
> suggest how we can maintain the silicon shape/geometry constant and pull it
> down to the gold substrate?

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