Re: [AMBER] example karplus.txt file for cpptraj jcoupling command

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Tue, 4 Jun 2013 13:21:41 -0600

Hi,

On Tue, Jun 4, 2013 at 12:42 PM, Duggan, Brendan <bmduggan.ucsd.edu> wrote:
> It would be nice if cpptraj didn't choke on the missing H atom at the N-terminus.

Yes indeed - I have a fix in the works for this. Would you mind
sending me (off-list) your Karplus.txt, topology, and 1 frame of
coordinates so I can test that it works. If so it will become part of
the next cpptraj bugfix. Thanks!

-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 Jun 04 2013 - 12:30:02 PDT