VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Apr 30 2004 - 12:47:59 CDT

Hi,
  Just to add a few data points, CatDCD doesn't make any special effort to
preserve features like the reduced storage for fixed atoms, and it will
always generate files that are in Charmm/NAMD format rather than X-PLOR
format, so these may be the differences you're seeing.

  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Apr 30, 2004 at 03:51:27PM -0000, J. Rui Rodrigues wrote:
> Hi,
> How do you compare the two files? With diff? Catdcd inserts the date of
> creation of the new.dcd in its header. Ths is enough to get two different
> files.
>
> Rui
>
>
> Giovanni <giovanni.bellesia_at_ucd.ie> escreveu:
>
> > Hi,
> > I don't really now if the topic is a right one for this mailing-list.
> > It's related to a simple first test to check catdcd.
> > If I type in the following line and run it:
> >
> > ./catdcd.LINUX -o new.dcd original.dcd
> >
> >
> > it happens that the new dcd file generated by catdcd differs from the
> > original one generated with namd,
> > anybody knows why?
> >
> > Thanks
> >
> > Giovanni
> >
> > ========================================
> > Giovanni Bellesia
> > Theory and Computation Group
> > Department of Chemistry
> > University College Dublin
> > Belfield, Dublin 4, Ireland
> > ========================================
> >
> >
> >
>
>
>
> --
> J. Rui Rodrigues
> Departamento de Química
> Faculdade de Ciências e Tecnologia
> Universidade de Coimbra
> 3004-535 Coimbra
> Portugal
>
> 

-- 
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