[gmx-users] freezing or constraining

Dallas Warren dallas.warren at monash.edu
Wed Jul 4 23:53:06 CEST 2018

Freezing means that the atoms are not able to move.

Constrained means that the atoms can move around a certain point,
there is some movement possible.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On Tue, 3 Jul 2018 at 23:51, Alex <alexanderwien2k at gmail.com> wrote:
> Dear all,
> In studying the solid surfaces, I have noticed that some people freeze or
> constrain the slab's atoms to their initial or relaxed coordinates, I was
> wondering if doing that is a proper approach? If it is, where the penalty
> energy of being frozen or constrained goes?
> I can understand that freezing the middle atomic layers to mimic the bulky
> behaviors is acceptable to some extent not the whole slab!
> Also, what is the difference between freezing and constraining in this
> issue?
> Thanks,
> Alex
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