Yes, there is. But after using the center/image commands, should I save
another trajctory file or can I use the same?
[]s,
Roberto
2007/6/4, Carlos Simmerling <carlos.simmerling.gmail.com>:
>
> is there box info in your prmtop and mdcrd files?
> even then you need to use center/image commands.
>
> On 6/4/07, Roberto Veiga < roberto.sapiens.gmail.com> wrote:
> >
> > When running the "distance" command in ptraj, I saw:
> >
> >
> > -------------------------------------------------------------------------------------------------------
> > Processing AMBER trajectory file ../prod.mdcrd
> > DISTANCE: box angles are zero, disabling imaging!
> >
> > -------------------------------------------------------------------------------------------------------
> >
> > and I got a distance much larger than I expected between two residues
> > (because imaging was not used). But in my inpcrd files I provided box
> > information (box angles are all 90.0 degrees). In ptraj, I used the
> > command box to reset the box properties, but I got the same. Anything
> > missing?
> >
> > []s,
> >
> > Roberto
> >
>
>
>
>
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Received on Wed Jun 06 2007 - 06:07:18 PDT
