Hi,<div><br></div><div>this is currently not possible. Currently you can only do temperature or Hamiltonian RepEx. As far as I know 4.6 will support both simultaneous. In the mean time you might be able to accomplish your goal by reformulating the Temp-RepEx as a Hamiltonian RepEx as is done in the newer version of REST.</div>
<div><br></div><div>Roland<br><br><div class="gmail_quote">2011/11/8 杜波 <span dir="ltr"><<a href="mailto:2008dubo@gmail.com">2008dubo@gmail.com</a>></span><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<span style="font-family:arial, sans-serif;font-size:14px;border-collapse:collapse;color:rgb(34, 34, 34)">
<div><span style="font-family:arial, sans-serif;font-size:14px;border-collapse:collapse;color:rgb(34, 34, 34)">dear teacher,</span></div>
<div><span style="font-family:arial, sans-serif;font-size:14px;border-collapse:collapse;color:rgb(34, 34, 34)">if i want to do remd with </span>different tabulated potentials.</div>
<div>how can i use the mdrun's -table (-table table.xvg -tableb table.xvg )?</div>
<div>if it can also use like that,there is another question:</div>
<div>and how can i rename the tables name ( table_CR1_CR1: i rename them table_CR1_CR10,table_CR1_CR11,table_CR1_CR12...,</div>
<div>i test this is wrong!!! </div>
<div> )</div>
<div>thanks!!!!</div>
<div><div class="im">> regards,<br>
> PHD, Bo Du<br>
> Department of Polymer Science and Engineering,<br>
> School of Chemical Engineering and technology,<br>
> Tianjin University, Weijin Road 92, Nankai District 300072,<br>
> Tianjin City P. R. China<br>
> Tel/Fax: <a href="tel:%2B86-22-27404303" value="+862227404303" target="_blank">+86-22-27404303</a><br></div>
> E-mail: <a href="mailto:2008dubo@gmail.com" style="color:rgb(17, 85, 204)" target="_blank">2008dubo@gmail.com</a> <mailto:<a href="mailto:2008dubo@gmail.com" style="color:rgb(17, 85, 204)" target="_blank">2008dubo@gmail.com</a>></div>
<div><br>
</div>
<div><br>
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<div><span style="font-family:arial, sans-serif;font-size:14px;border-collapse:collapse;color:rgb(34, 34, 34)"><br>
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Message: 1<br>
Date: Tue, 08 Nov 2011 17:55:49 +1100<br>
From: Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au" style="color:rgb(17, 85, 204)" target="_blank">Mark.Abraham@anu.edu.au</a>><br>
Subject: Re: [gmx-users] <span style="background-color:rgb(255, 255, 204);color:rgb(34, 34, 34);background-repeat:initial initial">remd</span> with
different potential at different<br>
temperature<br>
To: Discussion list for GROMACS users <<a href="mailto:gmx-users@gromacs.org" style="color:rgb(17, 85, 204)" target="_blank">gmx-users@gromacs.org</a>><br>
Message-ID: <<a href="mailto:4EB8D275.2010407@anu.edu.au" style="color:rgb(17, 85, 204)" target="_blank">4EB8D275.2010407@anu.edu.au</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<div><div></div><div class="h5"><br>
<br>
On 8/11/2011 5:43 PM, ?? wrote:<br>
> dear teacher,<br>
> how can i do <span style="background-color:rgb(255, 255, 204);color:rgb(34, 34, 34);background-repeat:initial initial">remd</span> with
different non-bond potential at different<br>
> temperature ?<br>
> easy to say ,can i use different *.top at diferent temperature.<br>
<br>
Probably. Try a simple case and see. The <span style="background-color:rgb(255, 255, 204);color:rgb(34, 34, 34);background-repeat:initial initial">REMD</span> implementation
checks only<br>
certain critical quantities are constant over the generalized ensemble.<br>
See the lines that begin "Multi-checking" in an <span style="background-color:rgb(255, 255, 204);color:rgb(34, 34, 34);background-repeat:initial initial">REMD</span> .log
file. You can<br>
probably even use different tabulated potentials for each replica.<br>
<br>
Mark<br>
<br>
><br>
> if not ,can you give me some suggestions to rewrite the gromacs codes.<br>
> thanks!!<br>
><br>
> regards,<br>
> PHD, Bo Du<br>
> Department of Polymer Science and Engineering,<br>
> School of Chemical Engineering and technology,<br>
> Tianjin University, Weijin Road 92, Nankai District 300072,<br>
> Tianjin City P. R. China<br>
> Tel/Fax: <a href="tel:%2B86-22-27404303" value="+862227404303" target="_blank">+86-22-27404303</a><br></div></div>
> E-mail: <a href="mailto:2008dubo@gmail.com" style="color:rgb(17, 85, 204)" target="_blank">2008dubo@gmail.com</a> <mailto:<a href="mailto:2008dubo@gmail.com" style="color:rgb(17, 85, 204)" target="_blank">2008dubo@gmail.com</a>><br>
><br>
><br>
></span>
</div>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>
</div>