VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Jun 25 2013 - 12:01:22 CDT

On Tue, Jun 25, 2013 at 6:14 PM, Philippe Bopp <philippebopp_at_yahoo.com> wrote:
>
>
> hi all
>
> where is (usually) the code for 'measure gofr' stored in a
> standard vmd linux instalation?

you would have to disassemble the VMD executable. ;-)

the CUDA version is in MeasureRDF.C
and the CPU/Thread version in Measure.C

axel.

> I am getting (in some cases) -NaNs in
>
> set gr0 [measure gofr $sel1 $sel2 delta 0.05 rmax 12.0 usepbc 1 selupdate 1 first 0 last -1 step 1]
>
> may be when the $sel1 AND $sel2 have both zero elements (or something
> unexpected) at some unpdate (it works without selupdate). I would
> like to look into that.
>
> tahnks
>
>
> Philippe
>
>
>
>
> -----------------
> Philippe A. Bopp
>
> philippebopp AT yahoo.com (private)
> Philippe.Bopp AT u-bordeaux1.fr (office)
> -----------------
>
> 

--
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.