<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<meta name="Generator" content="Microsoft Word 12 (filtered medium)">
<style>
<!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
@font-face
{font-family:Tahoma;
panose-1:2 11 6 4 3 5 4 4 2 4;}
@font-face
{font-family:Consolas;
panose-1:2 11 6 9 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:12.0pt;
font-family:"Times New Roman","serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.apple-tab-span
{mso-style-name:apple-tab-span;}
span.EmailStyle18
{mso-style-type:personal-reply;
font-family:"Calibri","sans-serif";
color:#1F497D;}
.MsoChpDefault
{mso-style-type:export-only;
font-size:10.0pt;}
@page Section1
{size:612.0pt 792.0pt;
margin:72.0pt 72.0pt 72.0pt 72.0pt;}
div.Section1
{page:Section1;}
-->
</style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]-->
</head>
<body lang="EN-GB" link="blue" vlink="purple" style="word-wrap: break-word;
-webkit-nbsp-mode: space;-webkit-line-break: after-white-space">
<div class="Section1">
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D">PS There is potentially better thermostat available now, by Leimkuhler (J Stat Phys 135 (2009) 261-277) – it appears to be more rigorous in proving its ergodicity,
for example.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D"><o:p> </o:p></span></p>
<div>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">======================================================<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">Victor Milman Senior Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">Accelrys Inc tel: (01223) 228500/228619<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">334 Science Park fax: (01223) 228501<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">Cambridge CB4 0WN tel. from abroad: +44 1223 228500<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">UK e-mail:
<a href="mailto:vmilman@accelrys.com">vmilman@accelrys.com</a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.5pt;font-family:Consolas;
color:#1F497D">======================================================</span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p></o:p></span></p>
</div>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D"><o:p> </o:p></span></p>
<div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt">
<div>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:
"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;
font-family:"Tahoma","sans-serif""> dftb-plus-user-bounces@dftb-plus.info [mailto:dftb-plus-user-bounces@dftb-plus.info]
<b>On Behalf Of </b>Manuel Dömer<br>
<b>Sent:</b> 22 February 2010 09:28<br>
<b>To:</b> dftb-plus-user@dftb-plus.info<br>
<b>Subject:</b> Re: [DFTB-Plus-User] Rotational DOF in gas phase MD<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">Dear Ben,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">thank you very much for you explanations and hints. I have been using the Berendsen thermostat for reasons associated with other simulations on this specific project.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">But I definitely will give the Andersen a try. Right now it is especially important for me to thermalize the system in a good way. For data collection in the production phase, I think I can run NVE dynamics.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Many thanks again for your clarifications!<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Best Regards,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Manuel<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Dear Ran,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">thanks for pointing me to the Bussi thermostat.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<div>
<p class="MsoNormal"><br>
<span style="color:black"><br>
</span><br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 19 Feb 2010 12:29:08 +0000<br>
From: Ben Hourahine <<a href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>><br>
Subject: Re: [DFTB-Plus-User] Rotational DOF in gas phase MD<br>
To: User list for DFTB+ related questions<br>
<span class="apple-tab-span"> </span><<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <<a href="mailto:4B7E8414.8090601@strath.ac.uk">4B7E8414.8090601@strath.ac.uk</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
Hello Manuel,<br>
<br>
which thermostat are you using? This sounds like the known artefacts<br>
of the Berendsen thermostat (flying icecube effect).<br>
<br>
At the moment, as you've observed, only the translational motion is<br>
removed in the code, but with Berendsen the lowest accessible modes<br>
always end up accumulating kinetic energy. It would be possible to<br>
remove the rotational degrees of freedom as well for non-periodic<br>
calculations, but we haven't done this. If rotation were also removed<br>
then using Berendsen thermostating would instead lead to the low energy<br>
collective bend modes of the molecule heating up.<br>
<br>
Would the alternative choice of the Andersen thermostat any use? This<br>
thermostat does not have the same pathology (but has other problems - it<br>
prevents collection of some types of autocorrelation data and suppresses<br>
atomic diffusion, but does correctly sample from the NVT ensemble).<br>
<br>
As this molecule has bonds between C and H, I'd suggest testing a<br>
shorter time step is probably a good idea anyway, irrespective of<br>
any thermostatting choices.<br>
<br>
Regards<br>
<br>
Ben<br>
<br>
Manuel D?mer wrote:<br>
<br>
<o:p></o:p></p>
<p class="MsoNormal">Dear DFTB users,<o:p></o:p></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I have been running an NVT MD of a peptide in gas phase. Time step = 1<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">fs. Visual inspection of the trajectory shows a significant amount of<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">kinetic energy is being transfered to the rotation of the molecule. Is<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">there a way to avoid this, besides probably decreasing the time step?<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I did not find anything related to this in the manual or an earlier<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">post.<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I have set KeepStationary = Yes, but this only affects the<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">translation, as I understand.<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Many thanks in advance and best wishes,<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Manuel<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">_______________________________________________<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">DFTB-Plus-User mailing list<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><a href="mailto:DFTB-Plus-User@dftb-plus.info">DFTB-Plus-User@dftb-plus.info</a><o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><a href="http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user">http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user</a><o:p></o:p></p>
</blockquote>
<p class="MsoNormal"><br>
-- <br>
Dr. B. Hourahine, SUPA, Department of Physics,<br>
University of Strathclyde, John Anderson Building,<br>
107 Rottenrow, Glasgow G4 0NG, UK.<br>
+44 141 548 2325, <a href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a><br>
The University of Strathclyde is a charitable body,<br>
registered in Scotland, with registration number SC015263<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 19 Feb 2010 13:37:33 +0100<br>
From: "Ran Friedman, Biochemisches Inst." <<a href="mailto:r.friedman@bioc.uzh.ch">r.friedman@bioc.uzh.ch</a>><br>
Subject: Re: [DFTB-Plus-User] Rotational DOF in gas phase MD<br>
To: <a href="mailto:benjamin.hourahine@strath.ac.uk">benjamin.hourahine@strath.ac.uk</a>, User list for DFTB+ related<br>
<span class="apple-tab-span"> </span>questions <<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <<a href="mailto:web-22135993@idmailbe1b.unizh.ch">web-22135993@idmailbe1b.unizh.ch</a>><br>
Content-Type: text/plain;charset=iso-8859-1;format="flowed"<br>
<br>
Hi Ben and list readers,<br>
<br>
A pretty recent thermostat by Bussi and Parrinello is based on the Berendsen <br>
thermostat but seems to alleviate the artefacts associated with it:<br>
<a href="http://link.aip.org/link/?JCPSA6/126/014101/1">http://link.aip.org/link/?JCPSA6/126/014101/1</a><br>
<br>
You may want to consider applying it in DFTB.<br>
<br>
Ran<br>
<br>
On Fri, 19 Feb 2010 12:29:08 +0000<br>
Ben Hourahine <benjamin.hourahine@strath.ac.uk> wrote:<br>
<br>
<o:p></o:p></p>
<p class="MsoNormal">Hello Manuel,<o:p></o:p></p>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">which thermostat are you using? This sounds like the known artefacts<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">of the Berendsen thermostat (flying icecube effect).<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">At the moment, as you've observed, only the translational motion is<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">removed in the code, but with Berendsen the lowest accessible modes<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">always end up accumulating kinetic energy. It would be possible to<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">remove the rotational degrees of freedom as well for non-periodic<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">calculations, but we haven't done this. If rotation were also removed<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">then using Berendsen thermostating would instead lead to the low energy<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">collective bend modes of the molecule heating up.<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Would the alternative choice of the Andersen thermostat any use? This<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">thermostat does not have the same pathology (but has other problems - it<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">prevents collection of some types of autocorrelation data and suppresses<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">atomic diffusion, but does correctly sample from the NVT ensemble).<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">As this molecule has bonds between C and H, I'd suggest testing a<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">shorter time step is probably a good idea anyway, irrespective of<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">any thermostatting choices.<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Regards<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Ben<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Manuel D?mer wrote:<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Dear DFTB users,<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I have been running an NVT MD of a peptide in gas phase. Time step = 1<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">fs. Visual inspection of the trajectory shows a significant amount of<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">kinetic energy is being transfered to the rotation of the molecule. Is<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">there a way to avoid this, besides probably decreasing the time step?<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I did not find anything related to this in the manual or an earlier<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">post.<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">I have set KeepStationary = Yes, but this only affects the<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">translation, as I understand.<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Many thanks in advance and best wishes,<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Manuel<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">_______________________________________________<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">DFTB-Plus-User mailing list<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">DFTB-Plus-User@dftb-plus.info<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user<o:p></o:p></p>
</blockquote>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">-- <o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"> Dr. B. Hourahine, SUPA, Department of Physics,<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"> University of Strathclyde, John Anderson Building,<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"> 107 Rottenrow, Glasgow G4 0NG, UK.<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"> +44 141 548 2325, benjamin.hourahine@strath.ac.uk<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"> The University of Strathclyde is a charitable body,<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">registered in Scotland, with registration number SC015263<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal"><o:p> </o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">_______________________________________________<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">DFTB-Plus-User mailing list<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">DFTB-Plus-User@dftb-plus.info<o:p></o:p></p>
</blockquote>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user<o:p></o:p></p>
</blockquote>
<p class="MsoNormal"><br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
DFTB-Plus-User mailing list<br>
DFTB-Plus-User@dftb-plus.info<br>
http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user<br>
<br>
<br>
End of DFTB-Plus-User Digest, Vol 26, Issue 4<br>
*********************************************<o:p></o:p></p>
</div>
</blockquote>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
</div>
<br>
<hr>
<font face="Arial" color="Gray" size="1">Accelrys Limited (http://accelrys.com)<br>
Registered office: 334 Cambridge Science Park, Cambridge, CB4 0WN, UK<br>
Registered in England: 2326316<br>
</font>
</body>
</html>