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

From: Daniel Roe <>
Date: Fri, 10 Jan 2014 11:42:31 -0700


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


Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Jan 10 2014 - 11:00:02 PST
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