[gmx-users] g_sans calculation

[Joe Jordan]

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.henriques at gmail.com> wrote:

> 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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-- 
Joe Jordan