On Thu, Dec 2, 2010 at 11:15 AM, Alex Rodriguez <alexdepremia.gmail.com>wrote:
> Hi everybody,
>
> There's a way to edit the prmtop file in xleap?
>
> The question is that I have a peptide with a in-home parameterized
> non-natural residue and I lost the prep file, so I need to recover the
> parameters.
>
There is not. However, I have a python tool that will extract the
parameters from a prmtop in the form of an frcmod file. If this is
something that is interesting to you, then contact me off-list.
However, it has not yet been expanded to dumping out library files (i.e.
amber prep, mol2, or amber off files), so you'll actually have to re-create
the library (though this is something I plan on adding in the future).
Good luck,
Jason
> Thanks
>
> A.
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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 Thu Dec 02 2010 - 08:30:02 PST
