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On 3/11/2010 9:04 PM, leila karami wrote:
<blockquote
cite="mid:AANLkTimpS9NqzjsjpGhzLaD5Kmwe8ESewAPk2yYLa-nZ@mail.gmail.com"
type="cite"><span style="font-family: arial,helvetica,sans-serif;">Dear
Mark Abraham</span><br style="font-family:
arial,helvetica,sans-serif;">
<br style="font-family: arial,helvetica,sans-serif;">
<span style="font-family: arial,helvetica,sans-serif;">In March
2010, In reply to question about [center peptide in simulation
box], You answered:</span><br style="font-family:
arial,helvetica,sans-serif;">
<pre style="font-family: arial,helvetica,sans-serif;">OK, well keep playing with the trjconv options and choosing sensible groups for centering until you find something that pleases you. You may
need to do two different trjconv operations - one to center the peptide and one to group the waters in the same periodic cell as the peptide.
I want to know how can I do last (group the waters in the same periodic cell as the peptide)?
</pre>
</blockquote>
<br>
I'd find the answer to this by reading trjconv -h and experimenting
:-)<br>
<br>
Mark<br>
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