This cannot be done to my knowledge. Hopefully you still have your leap.log
and other files (frcmod and/or libraries) from when you created the initial
topology file, in which case you'll need these again.
Good luck!
Jason
On Wed, Jan 12, 2011 at 1:36 PM, Baptiste Legrand <bap.legrand.gmail.com>wrote:
> Dear all,
>
> I want to use structures from a previous MD run in vacuum to launch a
> run in a solvent box. Is it possible to load directly my rst and prmtop
> files in leap to create "solvated" starting files?
> For the moment, I have convert the rst files in pdb using ambpdb
> nevertheless the generated pdb don't have the 'atom type' column and
> cannot be loaded in leap.
>
> Thanks,
>
> Best wishes,
> Baptiste
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Jan 12 2011 - 11:00:02 PST
