Re: [AMBER] calculating MSD by correcting the center-of-mass-motion

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 10 Jan 2014 11:42:31 -0700

Hi,

On Fri, Jan 10, 2014 at 5:02 AM, Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk
> wrote:

> The output file should contain a header explaining what is in each
> column (maybe Dan forgot to include that).


Actually in the original ptraj STFC diffusion code that I adapted the
current cpptraj STFC diffusion code from (ca. July 2012) there was no
header written. However, I see that one was added as of Mar 6, 2013; I'll
make sure to add this to the AmberTools 14 version of cpptraj (and maybe
create a patch for the AT13 version). 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) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 10 2014 - 11:00:02 PST
Custom Search