<span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 14px; border-collapse: collapse; color: rgb(34, 34, 34); "><div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 14px; border-collapse: collapse; color: rgb(34, 34, 34); ">dear teacher,</span></div>
<div><span class="Apple-style-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>> 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: +86-22-27404303<br>> E-mail: <a href="mailto:2008dubo@gmail.com" style="color: rgb(17, 85, 204); ">2008dubo@gmail.com</a> <mailto:<a href="mailto:2008dubo@gmail.com" style="color: rgb(17, 85, 204); ">2008dubo@gmail.com</a>></div>
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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); ">Mark.Abraham@anu.edu.au</a>><br>Subject: Re: [gmx-users] <span class="il" style="background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-color: rgb(255, 255, 204); color: rgb(34, 34, 34); background-position: initial initial; 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); ">gmx-users@gromacs.org</a>><br>Message-ID: <<a href="mailto:4EB8D275.2010407@anu.edu.au" style="color: rgb(17, 85, 204); ">4EB8D275.2010407@anu.edu.au</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br><br>On 8/11/2011 5:43 PM, ?? wrote:<br>> dear teacher,<br>> how can i do <span class="il" style="background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-color: rgb(255, 255, 204); color: rgb(34, 34, 34); background-position: initial initial; 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 class="il" style="background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-color: rgb(255, 255, 204); color: rgb(34, 34, 34); background-position: initial initial; 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 class="il" style="background-image: initial; background-attachment: initial; background-origin: initial; background-clip: initial; background-color: rgb(255, 255, 204); color: rgb(34, 34, 34); background-position: initial initial; 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: +86-22-27404303<br>
> E-mail: <a href="mailto:2008dubo@gmail.com" style="color: rgb(17, 85, 204); ">2008dubo@gmail.com</a> <mailto:<a href="mailto:2008dubo@gmail.com" style="color: rgb(17, 85, 204); ">2008dubo@gmail.com</a>><br>><br>
><br>></span>