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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">http://www.quantum-environment.org/releases.html</a> <br>
<br>
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>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 01/25/2016 04:08 PM, Yang, Chi-Ta
wrote:<br>
</div>
<blockquote
cite="mid:BN3PR0401MB1203B9A0BAD6368AAD0DB9FE8EC70@BN3PR0401MB1203.namprd04.prod.outlook.com"
type="cite">
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<p><span id="ms-rterangepaste-start"></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">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>
<span id="ms-rterangepaste-end"></span><br>
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<br>
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</blockquote>
<br>
<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
Emails: oliviero.andreussi @ epfl.ch -or- usi.ch
Tel: +41-(0)58-666-4810 / Skype: olivieroandreussi
Web: <a class="moz-txt-link-freetext" href="https://sites.google.com/site/olivieroandreussi">https://sites.google.com/site/olivieroandreussi</a></pre>
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