[gmx-users] g_sans

Alexey Shvetsov alexxy at omrb.pnpi.spb.ru
Fri Dec 21 18:54:02 CET 2012


Actualy g_sans from release-4.6 can only compute SANS scattering only 
for one structure. Trajectory avereging was already merge to master. So 
you can cherry pick one commit. Or i can send you patch against 

XUEMING TANG писал 19-12-2012 00:59:
> 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?
> Thank you and happy holidays :P !!
> Best!
> Xueming

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

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