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<p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt">Hi All,<span></span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt"><span> </span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt">Does anyone have a version of DFTB+ where the 3 rotational and 3 translational degrees of freedom are removed during an MD run?  We are performing nonequilibrium MD simulations and do not require to simulate a canonical ensemble.  We also would prefer not to freeze certain atoms as we feel this would be an even more severe interaction with the “real” dynamics of the system.<span></span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt"><span> </span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt">Thank you, with best wishes<span></span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt"><span> </span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt">Stephan Irle<span></span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt"><span> </span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt">--  <span></span></span></p><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Prof. Dr. Stephan Irle<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Institute of Transformative Bio-Molecules (WPI-ITbM) &<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Department of Chemistry, Graduate School of Science<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Nagoya University<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Furo-cho, Chikusa-ku<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Nagoya 464-8602, Japan<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt"><a href="http://qc.chem.nagoya-u.ac.jp/" style="color:rgb(149,79,114)">http://qc.chem.nagoya-u.ac.jp</a><span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt"><span> </span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">Tel.&Fax: 052-747-6397<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt">E-mail: <a href="mailto:sirle@chem.nagoya-u.ac.jp" style="color:rgb(149,79,114)">sirle@chem.nagoya-u.ac.jp</a><span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span style="font-size:10.5pt"><span> </span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">〒</span><span style="font-size:10.5pt">464-8601</span><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'"> 名古屋市千種区不老町</span><span style="font-size:10.5pt"><span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">名古屋大学 大学院理学研究科 物質理学専攻</span><span style="font-size:10.5pt">(</span><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">化学系</span><span style="font-size:10.5pt">)<span></span></span></p></div><div style="color:rgb(0,0,0);font-family:-webkit-standard"><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri"><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">トランスフォーマティブ生命分子研究所</span><span style="font-size:10.5pt"> (WPI-ITbM)<span></span></span></p></div><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">イレ ステファン</span><span lang="JA" style="font-size:10.5pt"> </span><span lang="JA" style="font-size:10.5pt;font-family:'\00ff4d\00ff53  \00660e\00671d','ms mincho'">教授</span><span style="font-size:10.5pt"><span></span></span></p><p class="MsoNormal" style="margin:0in 0in 0.0001pt;font-size:12pt;font-family:calibri;color:rgb(0,0,0)"><span style="font-size:10.5pt"> </span></p>

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