Hi!

Details of implementation described here doi:10.1134/S1027451013060372
Cryson doesnt do time averaging. However for sinlge frame it shows same results as g_sans

João Henriques писал 23-02-2018 23:48:
I understand your pain, and the same could be said about gmx saxs as well. As Micholas said, CRYSON might be a good choice as far as implicit solvent
methods go. Please notice that CRYSON is closed source, but it is well
documented in the literature (it is basically a reimplementation of
CRYSOL*).

*Svergun, D., Barberato, C., & Koch, M. H. (1995). J. Appl. Crystallogr.,
28(6), 768-773

J


On Fri, Feb 23, 2018 at 9:14 PM, Udaya Dahal <dahal.ud...@gmail.com> wrote:

 Dear Gromacs Users,

I am calculating the g_sans in the simulation but I am not able to find how
it is calculated. The help content is minimal. I am just wondering if
anyone has looked into how it is calculated (any reference to algorithm?).

Regards,
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Best Regards,
Alexey 'Alexxy' Shvetsov, PhD
Department of Molecular and Radiation Biophysics
FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
Leningrad region, Gatchina, Russia
mailto:alexx...@gmail.com
mailto:ale...@omrb.pnpi.spb.ru
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