<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40">
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<meta name="Generator" content="Microsoft Word 15 (filtered medium)">
<style><!--
/* Font Definitions */
@font-face
        {font-family:"Cambria Math";
        panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
        {font-family:Calibri;
        panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
        {margin:0in;
        margin-bottom:.0001pt;
        font-size:11.0pt;
        font-family:"Calibri",sans-serif;}
a:link, span.MsoHyperlink
        {mso-style-priority:99;
        color:#0563C1;
        text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
        {mso-style-priority:99;
        color:#954F72;
        text-decoration:underline;}
p.msonormal0, li.msonormal0, div.msonormal0
        {mso-style-name:msonormal;
        margin:0in;
        margin-bottom:.0001pt;
        font-size:11.0pt;
        font-family:"Calibri",sans-serif;}
span.EmailStyle19
        {mso-style-type:personal-reply;
        font-family:"Calibri",sans-serif;
        color:windowtext;}
.MsoChpDefault
        {mso-style-type:export-only;
        font-size:10.0pt;}
@page WordSection1
        {size:8.5in 11.0in;
        margin:1.0in 1.0in 1.0in 1.0in;}
div.WordSection1
        {page:WordSection1;}
/* List Definitions */
@list l0
        {mso-list-id:387341867;
        mso-list-template-ids:-898192780;}
@list l1
        {mso-list-id:2013951559;
        mso-list-template-ids:-898192780;}
ol
        {margin-bottom:0in;}
ul
        {margin-bottom:0in;}
--></style>
</head>
<body lang="EN-US" link="#0563C1" vlink="#954F72">
<div class="WordSection1">
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:12.0pt;color:black">> 1. Would a MC simulation, where moves are randomly chosen and accepted according to Metropolis criterion, be considered random integration?<o:p></o:p></span></p>
<p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto"><span style="font-size:12.0pt;color:black">> 2. Is there something theoretical that disqualifies random integrators from parallel tempering, or are they simply not supported by
GROMACS at this time?<o:p></o:p></span></p>
<p class="MsoNormal">There is no issue with performing parallel tempering with Metropolis Monte Carlo. Parallel tempering simply allows exchange between systems that are sampling from equilibrium distributions. It can be used with any such simulations, no
matter the type. Different types of sampling might require different implementations of the same math, though. I think “dynamical” simulation just means one simulation is carrying out sampling, not doing something else. Perhaps the error could be a bit clearer.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal"><span style="color:black">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">~~~~~~~~~~~~~~~~<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Michael Shirts<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Associate Professor<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><a href="mailto:michael.shirts@colorado.edu"><span style="color:#0563C1">michael.shirts@colorado.edu</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><a href="http://www.colorado.edu/lab/shirtsgroup/"><span style="color:#0563C1">http://www.colorado.edu/lab/shirtsgroup/</span></a><o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Phone: (303) 735-7860<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Office: JSCBB C123<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Department of Chemical and Biological Engineering<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">University of Colorado Boulder<o:p></o:p></span></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><gromacs.org_gmx-developers-bounces@maillist.sys.kth.se> on behalf of Gregory Schwing <go2432@wayne.edu><br>
<b>Reply-To: </b>"gmx-developers@gromacs.org" <gmx-developers@gromacs.org><br>
<b>Date: </b>Thursday, June 7, 2018 at 9:11 AM<br>
<b>To: </b>"gromacs.org_gmx-developers@maillist.sys.kth.se" <gromacs.org_gmx-developers@maillist.sys.kth.se><br>
<b>Subject: </b>[gmx-developers] Elaboration of the error message "Replica exchange is only supported by dynamical simulations"<o:p></o:p></span></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div id="divtagdefaultwrapper">
<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<div>
<div>
<div id="x_divtagdefaultwrapper">
<div>
<div>
<div id="x_x_divtagdefaultwrapper">
<p><span style="font-size:12.0pt;color:black">Dear GMX-Dev Mailing List:<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">I am interested in adding parallel tempering to a Monte Carlo simulation engine known as GOMC. Naturally, I am using the GROMACS implementation as a guide. However, GOMC is not an MD engine, so I was concerned
when I read the error message noted in the subject of the email, found in repl_ex.cpp. My question is twofold:<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<ol start="1" type="1">
<li class="MsoNormal" style="color:black;mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<span style="font-size:12.0pt">Would a MC simulation, where moves are randomly chosen and accepted according to Metropolis criterion, be considered random integration?<o:p></o:p></span></li><li class="MsoNormal" style="color:black;mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo2">
<span style="font-size:12.0pt">Is there something theoretical that disqualifies random integrators from parallel tempering, or are they simply not supported by GROMACS at this time?<o:p></o:p></span></li></ol>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Sincerely<o:p></o:p></span></p>
<p><span style="font-size:12.0pt;color:black"><o:p> </o:p></span></p>
<p><span style="font-size:12.0pt;color:black">Greg<o:p></o:p></span></p>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>