Hi,<br><br> I have the inut file from PLUMED (example SN2/metadynamics) . Please see the attached input file. It is under &ion section. <br><br>Also it can be found here:<br><br><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1488311">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1488311</a><br>
<br>Thanks,<br>Niladri<br><br><br><br><div class="gmail_quote">On Thu, Feb 7, 2013 at 6:13 PM, Ali KACHMAR <span dir="ltr"><<a href="mailto:kachmar_ali@hotmail.fr" target="_blank">kachmar_ali@hotmail.fr</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">


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Hi,<br><br>Where did you see this command? which example?<br><br>Best,<br>Ali<br><div><div></div><hr>Date: Thu, 7 Feb 2013 17:49:37 -0500<br>From: <a href="mailto:npatra2@uic.edu" target="_blank">npatra2@uic.edu</a><br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: [Pw_forum] MD simulation temperature<div><div class="h5"><br><br><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;display:inline!important;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">Hi, </span><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">

<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">

I would like to run a md simulation for a chemical reaction at 300K. I see that there is a command "tempw=300" under $ions. I would like to confirm that this is the right input to run MD at 300K.</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">

<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">

Thank You,</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">

Niladri Patra</div><br clear="all"><br>-- <br>----------------------------------<br>PhD candidate<br>
Department of Chemistry<div>
University of Illinois at Chicago<br></div>
845 W Taylor St., Room 4500<br>
Chicago, IL 60607<br>
Tel. <a>(312) 996-5393</a><br>------------------------------------------<br>
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University of Illinois at Chicago<br></div>
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Chicago, IL 60607<br>
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