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Re:Re:Re:[sdpd] DDM program update 1.9
- To: sdpd...@yahoogroups.com
- Subject: Re:Re:Re:[sdpd] DDM program update 1.9
- From: 徐君 <xujun16...@163.com>
- Date: Tue, 13 Sep 2011 15:52:43 +0800 (CST)
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<p>>People are inclined to see what they want to see. Restraints obscure the accuracy and validity of the refined parameters.<br>
><br>
<br>
It is a double-edge sword:-) I got it.<br>
<br>
Thank you.<br>
<br>
Best regards,<br>
Xu Jun<br>
<br>
At 2011-09-13 15:47:37,L_Solovyov <<a href="mailto:l_solovyov%40yahoo.com";>l_solovyov...@yahoo.com</a>> wrote:<br>
<br>
<br>
> Hate can not solve problem :-D. Rather, the constraints and restraints is rather important in the medium and big molecule refinement.<br>
><br>
<br>
Yes, restraints are, sometimes, unavoidable, but nowadays they've become toooooo much popular in the XRPD structure analysis. People are inclined to see what they want to see instead of digging detailed reliable information from the experiment. In addition, restraints obscure the accuracy and validity of the refined parameters.<br>
<br>
*******************************************************<br>
Leonid A. Solovyov<br>
Institute of Chemistry and Chemical Technology<br>
660049, K. Marx 42, Krasnoyarsk, Russia<br>
<a href="http://sites.google.com/site/solovyovleonid";>http://sites.google.com/site/solovyovleonid</a><br>
*******************************************************<br>
<br>
--- <a href="mailto:Insdpd%40yahoogroups.com";>Insdpd...@yahoogroups.com</a>, �� <xujun16...@...> wrote:<br>
><br>
> Hate can not solve problem :-D. Rather, the constraints and restraints is rather important in the medium and big molecule refinement.<br>
><br>
> Waiting for your next version. Thank you for sharing your software. :-)<br>
><br>
> Best regards,<br>
> Xu Jun<br>
><br>
><br>
><br>
><br>
> At 2011-09-13 11:10:43,L_Solovyov <l_solovyov...@...> wrote:<br>
><br>
><br>
> > Can DDM do rigid body refinement?<br>
><br>
> Not yet... In the next version I plan including soft restraints.<br>
> (while I, personally, hate restraints ;-)<br>
><br>
> *******************************************************<br>
> Leonid A. Solovyov<br>
> Institute of Chemistry and Chemical Technology<br>
> 660049, K. Marx 42, Krasnoyarsk, Russia<br>
><a href="http://sites.google.com/site/solovyovleonid";>http://sites.google.com/site/solovyovleonid</a><br>
> *******************************************************<br>
><br>
> <a href="mailto:---Insdpd%40yahoogroups.com";>---Insdpd...@yahoogroups.com</a>, �¥�¾���¥���� <xujun16...@> wrote:<br>
> ><br>
> > Dear Dr. Leonid,<br>
> ><br>
> > Can DDM do rigid body refinement?<br>
> ><br>
> > Thank you in advance!<br>
> ><br>
> > Best regards,<br>
> > Xu Jun<br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > At 2011-09-12 18:15:57,L_Solovyov <l_solovyov...@> wrote:<br>
> ><br>
> ><br>
> > Dear Colleagues!<br>
> ><br>
> > The DDM program is updated to version 1.9 at:<br>
> ><a href="http://sites.google.com/site/ddmsuite/";>http://sites.google.com/site/ddmsuite/</a><br>
> > and<br>
> ><a href="http://l-solovyov.narod.ru/ddm.html";>http://l-solovyov.narod.ru/ddm.html</a><br>
> ><br>
> > The main changes:<br>
> > 1. The QPA calculations allow for the amorphous phase content using the internal and external standard methods [EXAMPLES\QPA\IntStand.ddm]<br>
> > 2. The estimation of standard uncertainties is modified<br>
> > 3. A bug in the neutron diffraction routine is fixed<br>
> > 4. Rounding biases in the symmetry-constrained parameters are eliminated<br>
> > 5. The CIF and geometry outputs are enhanced<br>
> > 6. Scattering coefficients for S2- and O2- from [Acta Cryst A (1993) 91]<br>
> > are added<br>
> > 7. New examples are added among which an unconstrained refinement of 9 independent H-atoms from XRPD data<br>
> > [EXAMPLES\H-atoms\Al(OH)(O3PCH2C6H4Br)H2O.ddm]<br>
> ><br>
> > Bug reports and suggestions are welcome!<br>
> ><br>
> > Best regards,<br>
> > Leonid<br>
> > *******************************************************<br>
> > Leonid A. Solovyov<br>
> > Institute of Chemistry and Chemical Technology<br>
> > 660049, K. Marx 42, Krasnoyarsk, Russia<br>
> ><a href="http://sites.google.com/site/solovyovleonid";>http://sites.google.com/site/solovyovleonid</a><br>
> > *******************************************************<br>
> ><br>
<br>
[Non-text portions of this message have been removed]<br>
<br>
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#ygrp-reco #reco-head {
color: #ff7900;
font-weight: 700;
}
#ygrp-reco {
margin-bottom: 20px;
padding: 0px;
}
#ygrp-sponsor #ov li a {
font-size: 130%;
text-decoration: none;
}
#ygrp-sponsor #ov li {
font-size: 77%;
list-style-type: square;
padding: 6px 0;
}
#ygrp-sponsor #ov ul {
margin: 0;
padding: 0 0 0 8px;
}
#ygrp-text {
font-family: Georgia;
}
#ygrp-text p {
margin: 0 0 1em 0;
}
#ygrp-text tt {
font-size: 120%;
}
#ygrp-vital ul li:last-child {
border-right: none !important;
}
-->
</style>
</head>
<!--~-|**|PrettyHtmlEnd|**|-~-->
</html>
<!-- end group email -->
</x-html>