From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Fri Jul 28 2006 - 17:28:49 CDT

hi!

if you have the time, please try the next beta version
(should be 1.8.5b4) of VMD and give us some feedback.

john and i have just implemented a 'measure gofr' command, that
can do the g(r) (or RDF) plus number integral and so on. it would
be really nice to know, if it works properly (it works for our test
cases, but that usually says nothing about 'the real world(tm)'.

that will hopefully also satisfy all of those, whom i promised the
gofr plugin for a long, long time ago.

thanks and best regards,
   axel.

On 7/28/06, griadi_at_utalca.cl <griadi_at_utalca.cl> wrote:
> Hi Swarna,
>
> In the script in attachment, replace the ### by the information from the RDF.tcl
> In VMD load your .psf and .dcd and, in a Tk window go to the folder where you
> saved your script. Then execute
> source counting_waters.tcl
> Hope it works.
> Gonzalo.
> Centro de Bioinformatica y Simulacion Molecular.
>
>
> Mensaje citado por Swarna Patra <swarna_at_physics.usyd.edu.au>:
>
> > Hi,
> > Can you please tell me how to calculate the number of water molecules in the
> >
> > 1st hydration cell with respect to an ion. do you have a script for it or can
> >
> > you tell me how to do this.
> > thanks
> > swarna
> >
> >
>
>
>
>
> -------------------------------------------------
> Este mensaje fue enviado por: http://webmail.utalca.cl
>
>
>

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.