[gmx-users] g_sans

[Alexey Shvetsov]

Justin Lemkul писал 22-12-2012 00:33:
> 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

Well, there is only one change that need to be cherry-picked from 
master to release-4.6 to make fully functional g_sans 
(https://gerrit.gromacs.org/1954 - this change add trajectory avereging 
and alreay meged to master). Only thing that are WIP for g_sans is 
adding H2O/D2O contrasting for full atomic symulations

>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, 
Gatchina, Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru