[RMCProfile-users] x-ray reciprocal space data problem

Nicholas Funnell nicholas.funnell at chem.ox.ac.uk
Mon Oct 5 09:44:55 BST 2015

Dear Ling,

My guess is that you are using ‘FITTED_SCALE’ for your datasets? When you use this keyword (generally a good idea), RMCProfile will scale your experimental data in the .out file. I don’t think this isn’t anything to worry about!

Best wishes,

> On 28 Sep 2015, at 05:06, 张玲 <zhangling at sinap.ac.cn> wrote:
> Hi everybody,
> I'd like to ask you a question.
> I used BVS constrain to fit x-ray reciprocal space data. My sample is crystallized so I used two models as initial configurations respectively, random model and crystalline model. I can get the result in “out” file in which contains “Partial g(r)'s” and “Total F(Q)'s: Comparison with input data” . There are three columns in “Total F(Q)'s: Comparison with input data”, which are Q,  F(Q)_RMC and F(Q)_Expt. I found that when I use crystalline model, in the end F(Q)_Expt is different from my input F(Q) data.
> Have you ever had a similar problem? Any advices on how to solve this problem would be greatly appreciated! 
> Thank you!
> Ling Zhang
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Nicholas Funnell
Post-Doctoral Research Associate (Goodwin Group)
Inorganic Chemistry Laboratory
University of Oxford
Phone: 01865 272698

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