[gmx-users] g_sans

Justin Lemkul jalemkul at vt.edu
Fri Dec 21 21:33:50 CET 2012

On 12/21/12 12:55 PM, Alexey Shvetsov wrote:
> Justin Lemkul писал 19-12-2012 01:10:
>> On 12/18/12 3:59 PM, XUEMING TANG wrote:
>>> Hi there
>>> I searched through the website for g_sans, which is a simple tool to
>>> compute Small Angle Neutron Scattering spectra. But I cannot find it in
>>> gromacs folder?
>>> I found it in the following website:
>>> http://gromacs.5086.n6.nabble.com/g-kinetics-g-options-g-dos-g-dyecoupl-and-g-sans-description-missing-td4999165.html
>>> Is there any ready to use script for SANS in Gromacs?
>> The code is still being reviewed and has not be merged into the
>> development version at this time.
>> https://gerrit.gromacs.org/#/c/1828/
> Hi Justin!
> No this code not for sans. Its for Neutron Spin Echo.

Thanks for the clarification - I only mentioned it because that change also 
modifies gmx_sans.c, so I thought it was worth pointing out that there are 
ongoing changes in the file.  Guess I should have been a bit more detailed in my 
original post.  Apologies for any confusion.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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