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 sa
The gmx sans and saxs tools are both using the Debeye formula to calculate
scattering angles. In gmx sans it is possible to use a monte carlo method
to limit the computational complexity of Debeye, which is O(n^2).
On Fri, Feb 23, 2018 at 9:48 PM, João Henriques <
joao.m.a.henriq...@gmail.com> wro
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*).
February 23, 2018 3:14 PM
To: gmx-us...@gromacs.org
Subject: [gmx-users] g_sans calculation
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 cal
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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