[gmx-users] g_sans calculation

[Alexey Shvetsov]

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.udaya at 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:alexxyum at gmail.com
mailto:alexxy at omrb.pnpi.spb.ru