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On 8/11/2011 11:23 PM, 杜波 wrote:
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cite="mid:CAAH6B-=hPUCS5QsBoBogb=sownNoC7+=YDmniU5L56qY-3EvXA@mail.gmail.com"
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<div>dear teacher,</div>
<div><br>
</div>
<div>if i want to do remd with different tabulated potentials.</div>
<div>how can i use the mdrun's -table (-table table.xvg -tableb
table.xvg )?</div>
<div><br>
</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</div>
<div>them table_CR1_CR10,table_CR1_CR11,table_CR1_CR12...,</div>
<div>i test this is wrong!!!</div>
<div> )</div>
<div><br>
</div>
<div>thanks!!!!</div>
</blockquote>
<br>
Perhaps for this you need to use mdrun -multidir, which allows the
files for each REMD replica to live in its own directory. Now those
directory names are provided to -multidir, and the filenames within
each directory do not need to be patched with the replica ID.<br>
<br>
Mark<br>
<br>
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cite="mid:CAAH6B-=hPUCS5QsBoBogb=sownNoC7+=YDmniU5L56qY-3EvXA@mail.gmail.com"
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<div>
<br>
</div>
<div>regards,</div>
<div>PHD, Bo Du</div>
<div>Department of Polymer Science and Engineering,</div>
<div>School of Chemical Engineering and technology,</div>
<div>Tianjin University, Weijin Road 92, Nankai District 300072,</div>
<div>Tianjin City P. R. China</div>
<div>Tel/Fax: +86-22-27404303</div>
<div>E-mail: <a moz-do-not-send="true"
href="mailto:2008dubo@gmail.com">2008dubo@gmail.com</a>
<mailto:<a moz-do-not-send="true"
href="mailto:2008dubo@gmail.com">2008dubo@gmail.com</a>></div>
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