[gmx-users] RE: value of d in editconf
Justin A. Lemkul
jalemkul at vt.edu
Thu Jul 31 13:10:25 CEST 2008
alkasrivastava at iitb.ac.in wrote:
> Hi
>
> I am doing a 5 peptide(7 residue) simulation in a 5 nm cubic box. but
> during editconf i haven't given the option -d to specify the distance
> between the solute and the box. Now some of the atoms of my peptides are
> out of the box also is it normal? Does not applying -d is going to effect
> in any way.
If the peptides are moving "out of the box" during the simulation, this is
normal behavior of PBC. If they are sticking out of the box before running any
MD, then you may have a problem.
Specifying -d ensures that you adhere to the minimum image convention. If, in
preparing your system, you somehow manually generated a box that suffices to
keep periodic images from interacting with each other without using editconf -d,
then everything is fine. But do check to make sure you don't have PBC artefacts.
-Justin
>
> Thanks
> Alka
>
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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