I didn't know about this parmed.py, I guess I have work to do :D
Many thanks for the suggestion!
On Tue, Aug 20, 2013 at 11:22 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> On Tue, Aug 20, 2013 at 5:05 PM, Jose Borreguero <borreguero.gmail.com>
> wrote:
> > I was wondering if there are any sort of internal checks and tools to
> > detect possible errors in file mymolecule.lib
>
> One way may be to use the library file to build an actual topology
> with the 'saveamberparm' command, then use the 'checkValidity' command
> in parmed.py to check the topology for errors.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
>
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Received on Wed Aug 21 2013 - 08:00:02 PDT
