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On 22/02/2012 11:17 AM, NG HUI WEN wrote:
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<p class="MsoNormal"><b><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span
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NG HUI WEN <br>
<b>Sent:</b> Sunday, February 19, 2012 1:19 PM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated"
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<b>Subject:</b> Distance Restraints on Protein -
possible at all?<o:p></o:p></span></p>
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<p><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black"
lang="EN-GB">Dear gmxusers, <o:p></o:p></span></p>
<p><span
style="font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black"
lang="EN-GB"> <o:p></o:p></span></p>
<p><span style="font-size: 10pt; font-family:
"Tahoma","sans-serif"; color: black;"
lang="EN-GB">I have been trying to apply distance
restraints on my protein but have been unsuccessful thus
far.</span></p>
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<br>
For what purpose?<br>
<br>
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<p><span
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<p><span style="font-size: 10pt; font-family:
"Tahoma","sans-serif"; color: black;"
lang="EN-GB">I have consulted the user forum previously
and with some much-appreciated help I have managed to get
my simulation (with distance restraints applied) to run.
However, the joy did not last long as the simulation
crashed very quickly (after ~40-50ps).</span></p>
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<br>
Do they run with no restraints?<br>
<br>
P-R P-coupling is known to be unsuitable for equilibration (see
manual), so that might be a factor here.<br>
<br>
Mark<br>
<br>
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