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 - 04:00:03 PDT
