Re: [AMBER] how to check for errors in a topology library file created with saveOff

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 20 Aug 2013 21:22:50 -0600

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 Tue Aug 20 2013 - 20:30:02 PDT