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<div>Dear Dr. Shaofeng Wang,</div><div><br></div><div>In solution, solvent molecules and ions do not take fixed structures by thermal motion.<br></div><div>Thus, geometry optimization is not suitable to discuss solvation structure.</div><div>And you will have to evaluate statistical average of solvent’s coordinates.<br></div><div>You can obtain the statistical average through DFT-MD calculation with some nano times.<br></div><div>However, DFT-MD takes too much computational costs.</div><div>On the other hand, 3D-RISM presents ‘directly’ the statistical average and requires little computational costs.</div><div>Also, it calculates solvation free energy simultaneously.</div><div><br></div><div>Now, you can use 3D-RISM to check out the repository of SVN:</div><div> <a href="http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf" target="_parent">http://qeforge.qe-forge.org/svn/q-e/branches/espresso-3drismscf</a> .<br></div><div data-signatureblock="true"><div><br></div><div>If you have any questions, please contact me.</div><div><br></div><div>Regards,</div><div>Satomichi Nishihara (from Tokyo)<br></div><div><br></div><div><br></div></div><div style="padding-top: 5px; border-top-color: rgb(229, 229, 229); border-top-width: 1px; border-top-style: solid;"><div><font face=" 'Meiryo', 'Calibri', 'Segoe UI', 'Microsoft YaHei UI', 'Microsoft JhengHei UI', 'Malgun Gothic', 'sans-serif'" style='line-height: 15pt; letter-spacing: 0.02em; font-family: "Meiryo", "Calibri", "Segoe UI", "Microsoft YaHei UI", "Microsoft JhengHei UI", "Malgun Gothic", "sans-serif"; font-size: 12pt;'><b>差出人:</b> <a href="mailto:wangshaofeng@iae.ac.cn" target="_parent">Shaofeng Wang</a><br><b>送信日時:</b> 2015年6月13日 土曜日 11:49<br><b>宛先:</b> <a href="mailto:pw_forum@pwscf.org" target="_parent">pw_forum@pwscf.org</a></font></div></div><div><br></div><div dir=""><div id="readingPaneBodyContent">Dear all,<br><br>I have a question. I want to get the solvation structure of arsenic in <br>solution. So, can I get a correct structure using relax instead of md? Do I <br>need to make the system charge balance?<br><br>Thanks for any comments.<br><br>Shaofeng<br><br><br><br>--------------------------------------<br>Shaofeng Wang, Ph.D<br>Environmental Molecular Science Group<br>Institute of Applied Ecology, Chinese Academy of Sciences<br>Shenyang, 110016, China<br>wangshaofeng@iae.ac.cn<br>www.iae.cas.cn<br><br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum<br></div></div>
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