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

[zhangling]

Dear Nick,

Thank you for your kind help.

I checked my dtatsets.  I do not use 'FITTED_SCALE', instead I use  'NO_FITTED_SCALE'.  After using  'FITTED_SCALE', the  experimental data  in the "out file”has changed, but is still different from my input F(Q) data.



Ling Zhang

 
From: Nicholas Funnell
Date: 2015-10-05 16:44
To: rmcprofile-users at rmcprofile.org
Subject: Re: [RMCProfile-users] x-ray reciprocal space data problem
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,
Nick
 
 
> 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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> rmcprofile-users at rmcprofile.org
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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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