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> 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.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, > > -- > > Gromacs Users mailing list > > > > * Please search the archive at http://www.gromacs.org/ > > Support/Mailing_Lists/GMX-Users_List before posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Joe Jordan -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.