Thank you very much Jason.
Sajeewa
On Thu, Sep 26, 2013 at 6:45 AM, Jason Swails <jason.swails.gmail.com>wrote:
> On Thu, Sep 26, 2013 at 1:54 AM, Sajeewa Pemasinghe <sajeewasp.gmail.com
> >wrote:
>
> > Hi all,
> >
> > I have a snapshot pdb file which is already solvated and density
> > equilibrated. Unfortunately the correspinding prmtop and inpcrd files
> were
> > lost accidentally. Is there a way to create a prmtop/inpcrd files with
> box
> > information using the pdb file I have?
> >
>
> Look at the 'setBox' command in tleap. This will set up an orthorhombic
> box, though, so if you used a truncated octahedron you may need to set up
> your box by hand after creating your system (which also includes some small
> prmtop modifications).
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Thu Sep 26 2013 - 05:00:02 PDT
