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Hi,<br>
<br>
If I guess you correctly, you probably mean that when you look on
your results (using VMD) it seems like it broken. If this is the
case, you are OK, it might seems so but it is not, if you indeed
used PBC.<br>
<br>
Best,<br>
Itamar<br>
<br>
On 6/09/2010 6:25 PM, <a class="moz-txt-link-abbreviated" href="mailto:kecy_wu@sina.com">kecy_wu@sina.com</a> wrote:
<blockquote
cite="mid:20100906082519.89891358C2E@mail175-229.sinamail.sina.com.cn"
type="cite">
<p> Hello, I do the energy minimization of the butylene box , but
some butylene molecules are broken after that. The butylene itp
file is produced by PRODRG, as follows:</p>
<p> </p>
<p><em>[ moleculetype ]<br>
; Name nrexcl<br>
BUT 3</em></p>
<p><em>[ atoms ]<br>
; nr type resnr resid atom cgnr charge mass<br>
1 CH3 1 BUT C9 1 0.0049
15.0350 <br>
2 CH2 1 BUT C6 1 -0.02442
14.0270 <br>
3 C 1 BUT C3 1 0.07957
13.0190 <br>
4 C 1 BUT C2 1 -0.06005
14.0270 </em></p>
<p><em>[ bonds ]<br>
; ai aj fu c0, c1, ...<br>
2 1 2 0.155 7150000.0 0.155 7150000.0 ;
C6 C9 <br>
2 3 2 0.153 7150000.0 0.153 7150000.0 ;
C6 C3 <br>
3 4 2 0.135 7150000.0 0.135 7150000.0 ;
C3 C2 </em></p>
<p><em>[ pairs ]<br>
; ai aj fu c0, c1, ...<br>
1 4 1 ;
C9 C2 </em></p>
<p><em>[ angles ]<br>
; ai aj ak fu c0, c1, ...<br>
1 2 3 2 112.5 520.0 112.5 520.0
; C9 C6 C3 <br>
2 3 4 2 125.0 610.0 125.0 610.0
; C6 C3 C2 </em></p>
<p><em>[ dihedrals ]<br>
; ai aj ak al fu c0, c1, m, ...<br>
1 2 3 4 1 0.0 1.0 6 0.0 1.0 6 ;
dih C9 C6 C3 C2 </em></p>
<p><em></em> </p>
<p>Can you show me why the butylene molecules would be broken?</p>
<p>Thank you very much !</p>
<p><em></em> </p>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
"In theory, there is no difference between theory and practice. But, in practice, there is." - Jan L.A. van de Snepscheut
===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
|
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail: <a class="moz-txt-link-abbreviated" href="mailto:Itamar.Kass@monash.edu">Itamar.Kass@monash.edu</a>
============================================
</pre>
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