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On 8/11/2011 5:43 PM, 杜波 wrote:
<blockquote
cite="mid:CAAH6B-n-qugy5KciiJhBL5+x+pkqvxLApCcyqptqA1jfTEb2Pw@mail.gmail.com"
type="cite">dear teacher,
<div>how can i do remd with different non-bond potential at
different temperature ?</div>
<div>easy to say ,can i use different *.top at diferent
temperature.</div>
</blockquote>
<br>
Probably. Try a simple case and see. The REMD implementation checks
only certain critical quantities are constant over the generalized
ensemble. See the lines that begin "Multi-checking" in an REMD .log
file. You can probably even use different tabulated potentials for
each replica.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAAH6B-n-qugy5KciiJhBL5+x+pkqvxLApCcyqptqA1jfTEb2Pw@mail.gmail.com"
type="cite">
<div><br>
</div>
<div>if not ,can you give me some suggestions to rewrite the
gromacs codes.</div>
<div>thanks!!</div>
<div><br>
</div>
<div>regards,</div>
<div><span class="Apple-style-span" style="font-family: arial,
sans-serif; font-size: 14px; border-collapse: collapse; color:
rgb(80, 0, 80); ">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 moz-do-not-send="true"
href="mailto:2008dubo@gmail.com" style="color: rgb(17, 85,
204); ">2008dubo@gmail.com</a></span></div>
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