[gmx-users] A charge group moved too far between two domain decompostion steps

Justin A. Lemkul jalemkul at vt.edu
Fri Aug 21 17:00:05 CEST 2009

Chih-Ying Lin wrote:
> Hi
> A charge group moved too far between two domain decompostion steps....
> What does this sentence mean?

It means that something is careening across your system, probably moving across 
a domain too fast.

> What is the domain decompostion step?

Probably the frequency with which the DD is updated or cell properties calculated.

> How to make change about the domain decompostion steps?

I don't believe you can change the DD step; you can alter some DD properties 
with mdrun command flags, but I doubt it would fix anything.  Much more likely, 
something is physically wrong with your system.


> Thank you
> Lin
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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