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Dear Dr. <span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Oliviero Andreussi,</span></div>
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<span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"></span>Thanks a lot for your kind reply. It has cleared my questions. <br>
<br>
Best,</div>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
Chi-Ta</div>
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University of Iowa</div>
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Postdoc<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> on behalf of Oliviero Andreussi <oliviero.andreussi@usi.ch><br>
<b>Sent:</b> Tuesday, January 26, 2016 3:28 AM<br>
<b>To:</b> PWSCF Forum<br>
<b>Subject:</b> Re: [Pw_forum] Environ-0.2 support Born-Oppenheimer MD ?</font>
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<div>Dear Chi-Ta,<br>
<br>
In the pw.x code the MD engine is indeed Born-Oppenheimer (BO). In the cp.x code you also have Car-Parrinello and damped dynamics available. BO in pw.x was supported from the very first version of Environ-0.1 and from QE-5.1.X. Starting from the new releases
of QE (5.3.0) and Environ (0.2), the effects of Environ can be used also with the cp.x code and with similar results. More info on what is supported and what is not can be found on the project/releases webpage
<a class="moz-txt-link-freetext" href="http://www.quantum-environment.org/releases.html" id="LPlnk182441">
http://www.quantum-environment.org/releases.html</a>
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<a id="LPImageAnchor_14538274862460.6163795436732471" href="http://www.quantum-environment.org/releases.html" target="_blank" style="display: table-cell; text-align: center;"><img aria-label="Preview image with link selected. Double-tap to open the link." width="250" height="119" style="display: inline-block; margin-left: auto; margin-right: auto; max-width: 250px; max-height: 250px; height: 119px; width: 250px; border-width: 0px; vertical-align: bottom;" src="http://nebula.wsimg.com/a7ae43af29a30f7be916064b1327310d?AccessKeyId=ECF106C2B7F0B5C40F7B&disposition=0&alloworigin=1"></a></div>
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<a id="LPUrlAnchor_14538274862470.2592204911634326" href="http://www.quantum-environment.org/releases.html" target="_blank" style="text-decoration: none;" title="http://www.quantum-environment.org/releases.html
Ctrl+Click or tap to follow the link">Releases
- Environ</a></div>
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www.quantum-environment.org</div>
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Environ-0.1 is the first official release of Environ. It is interfaced with . the Quantum-ESPRESSO package and compatible with. versions QE-5.1, QE-5.1.1, and QE-5.1.2.</div>
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Please note the following points: <br>
- the implemented environment embedding schemes are not (yet) dynamic, in the sense that, at any given time, they are computed on the given charge density of the QM system, with no retardation/memory/history effects. Thus, the dynamics performed with the continuum
dielectric of Environ will not have its true meaning, but will provide a sort of more statistically averaged dynamics, in which at every step the solvent is fully equilibrated with the solute. Whether this suits your applications is hard to tell, but for sure
it may provide some useful insights (and won't cost too much, compared to an explicit solvent simulation).
<br>
- the overhead of the Environ calculation with the two codes (pw.x and cp.x) is not the same, it is significantly smaller for the BO MD in the PW code: the cost of computing the embedding potential is the same in the two codes, but the cost of each electronic
step is significantly different (much smaller in cp.x).<br>
<br>
Please let me know if the above answers are not clear enough or if you have more doubts.<br>
<br>
Best,<br>
<br>
Oliviero Andreussi<br>
<br>
P.S. Please remind to sign with your affiliation, when asking questions to this forum.
<br>
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<br>
<br>
<div class="moz-cite-prefix">On 01/25/2016 04:08 PM, Yang, Chi-Ta wrote:<br>
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<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Dear All,</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt"><br>
</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Sorry to ask this question. First, I would like to make sure that
is MD <span style="line-height:14.016px">in </span><span style="color:rgb(77,77,77); font-family:Arial,Helvetica,sans-serif; line-height:20px">PWscf (PW) <span style="color:rgb(84,84,84); font-family:arial,sans-serif; line-height:18.2px">Born-Oppenheimer MD
? </span></span></span><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Does </span><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Environ-0.2
support this MD?</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt"><br>
</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Thanks a lot,</span></p>
<p style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:16px"><span style="color:rgb(102,102,102); font-family:Tahoma,Verdana,Arial,sans-serif; line-height:14.016px; font-size:12pt">Chi-Ta</span></p>
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<pre class="moz-signature" cols="72">--
Senior Postdoctoral Researcher
École Polytechnique Fédérale de Lausanne (EPFL) and
Universitŕ della Svizzera Italiana (USI) of Lugano
USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland
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