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<div><span></span>Dear Nick,</div><div><br></div><div><span style="font-family: 微软雅黑, Tahoma; line-height: normal;">Thank you for your kind help.</span></div><div><span style="font-family: 微软雅黑, Tahoma; line-height: normal;"><br></span></div><div><font face="微软雅黑, Tahoma"><span style="line-height: normal;">I checked my dtatsets. I do not use '</span></font><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">FITTED_SCALE', instead I use </span><font face="微软雅黑, Tahoma" style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><span style="line-height: normal;"> 'NO_</span></font><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">FITTED_SCALE'. After using </span><font face="微软雅黑, Tahoma" style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><span style="line-height: normal;"> '</span></font><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">FITTED_SCALE', the </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">experimental data </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"> </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">in the "out file”has changed, but is still </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">different from my input F(Q) data.</span></div>
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<div><span><div style="MARGIN: 10px; FONT-FAMILY: verdana; FONT-SIZE: 10pt"><p class="MsoNormal" style="FONT-SIZE: 12pt; FONT-FAMILY: SimSun; MARGIN: 0cm 0cm 0pt; mso-style-unhide: no; mso-style-qformat: yes; mso-style-parent: ""; mso-pagination: widow-orphan; mso-bidi-font-family: SimSun"><span lang="EN-US" style="font-size: 10pt; font-family: Sylfaen, serif;">Ling Zhang</span><span lang="EN-US" style="font-size: 10pt; font-family: Sylfaen, serif;"><br><br></span></p></div></span></div><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 2em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:nicholas.funnell@chem.ox.ac.uk">Nicholas Funnell</a></div><div><b>Date:</b> 2015-10-05 16:44</div><div><b>To:</b> <a href="mailto:rmcprofile-users@rmcprofile.org">rmcprofile-users@rmcprofile.org</a></div><div><b>Subject:</b> Re: [RMCProfile-users] x-ray reciprocal space data problem</div></div></div><div><div>Dear Ling,</div>
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<div>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!</div>
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<div>Best wishes,</div>
<div>Nick</div>
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<div>> On 28 Sep 2015, at 05:06, 张玲 <zhangling@sinap.ac.cn> wrote:</div>
<div>> </div>
<div>> Hi everybody，</div>
<div>> </div>
<div>> I'd like to ask you a question.</div>
<div>> </div>
<div>> 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.</div>
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<div>> Have you ever had a similar problem? Any advices on how to solve this problem would be greatly appreciated! </div>
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<div>> Thank you!</div>
<div>> </div>
<div>> Ling Zhang</div>
<div>> </div>
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<div> </div>
<div> </div>
<div>----------------------------------------------------------------------</div>
<div>Nicholas Funnell</div>
<div>Post-Doctoral Research Associate (Goodwin Group)</div>
<div>Inorganic Chemistry Laboratory</div>
<div>University of Oxford</div>
<div>Phone: 01865 272698</div>
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<div> </div>
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