Date: Tue Apr 22 2008 - 11:06:14 CDT

Hello Axel,

the attached file is a simple Si10 cluster in which you can manually
measure (through Mouse->Label->bonds) the nearest neighbour distance to
be less or equal to 2.60 angstroms.
Now evaluate the g(r) and click on the highest point of the first peak;
it is centered around 2.71 Angstroms instead of ~2.60.

On marted́ 22 aprile 2008, Axel Kohlmeyer wrote:
> On Tue, 22 Apr 2008, wrote:
> RC> Hello,
> RC>
> RC> I noticed that the first peak of a g(r) calculation with the vmd
> RC> extension is slightly shifted respect to the expected value.
> RC> Check this out with a very well ordered structure (for example
> RC> graphene).
> RC> In my case (cristalline silicon nanoclusters) it gives 2.70
> instead of RC> 2.43.
> RC>
> RC> Anyone confirms?
> no. the peaks are exactly where they should be in my tests.
> e.g. in rigid spc/e water it get the intramolecular peak at
> exactly 1. angstrom.
> please provide a coordinate/trajectory file that reproduces this,
> explain how you obtained it, and with which code you get the
> different g(r).
> thanks,
> axel.
> RC>
> RC> Thanx,
> RC> Rob.
> RC>