Re: [AMBER] editing parm in LEAP

From: Jason Swails <>
Date: Thu, 2 Dec 2010 11:21:10 -0500

On Thu, Dec 2, 2010 at 11:15 AM, Alex Rodriguez <>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,

> Thanks
> A.
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
AMBER mailing list
Received on Thu Dec 02 2010 - 08:30:02 PST
Custom Search