Re: [gmx-users] gmx_saxs sampling frequency

Yu, Thanks again. I still do not understand what that will calculate. Do you have a possible literature reference where I could read about this? If we modify the values of Coh_b doesn't that invalidate the calculation? Thanks for your time. Evan L. On Mon, Jul 11, 2016 at 2:23 AM, Yu Ogawa

Re: [gmx-users] gmx_saxs sampling frequency

Hi Evan, You can find nsfactor.dat in /gromacs/share/top. You can copy it to your working directory and modify the values of fourth column (Coh_b) to atomic number. Hope it could help you. 2016-07-08 15:39 GMT+02:00 Evan Lowry : > Yu, > > Thanks for the idea. I see that

Re: [gmx-users] gmx_saxs sampling frequency

Yu, Thanks for the idea. I see that gmx_sans allows for an optional data file input "nsfactor.dat" but am unsure what that does. Could you provide some details into what exactly goes into the "nsfactor.dat" file and what the output would be? Thanks for your help. Regards, Evan L. On Jul 8, 2016

Re: [gmx-users] gmx_saxs sampling frequency

Hi Evan, I had the same issue, and could not solve the problem as I did not go into the source code. What I did at that time is to use "gmx sans" with modified nsfactor.dat where I put atomic number instead of scattering length, though I don't know how appropriate that approach is.. Yu

[gmx-users] gmx_saxs sampling frequency

Hello, I am attempting to use the gmx_saxs tool in order to resolve the x-ray scattering intensity profile for a trajectory of aggregating molecules. The primary peaks (non-log scale) are occurring at q values of about 0.5 1/nm. Unfortunately, the gmx_saxs tool doesn't have a feature to decrease