[gmx-users] Chlorine atom displacement

[Justin Lemkul]

On 3/11/20 2:58 PM, Samantha Rudinsky wrote:
> I have followed the lysosome in water tutorial and I would like to know if
> it is normal that the Cl atoms at some points instantaneously jump. I've
> attached a graph of their position as a function of time. Is this an
> artefact or numerical error?

The mailing list does not accept attachments, but likely any kind of 
sudden jump is a simple PBC issue. Any massive displacement would be 
accompanied by gigantic forces that would cause mdrun to halt.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
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