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:[email protected]
mailto:[email protected]
mailto:[email protected]
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