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<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Hi
all<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office"
/><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>I used
g_rms<SPAN style="mso-spacerun: yes"> </SPAN>to calculate RMSD for peptide
ligand (inside receptor active site) for 2 ns simulation.<SPAN
style="mso-spacerun: yes"> </SPAN>I don’t understand why are the obtained
values for RMSD so high (are the units nm, or A)? <SPAN
style="mso-spacerun: yes"> </SPAN>From the trajectory it looks like
<SPAN style="mso-spacerun: yes"> </SPAN>ligand is very
stable.<SPAN style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Thank you in
advance.</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>Michal <SPAN
style="mso-spacerun: yes"> </SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
lang=EN-US><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
lang=EN-US><o:p> </o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>My g_rmsd
output:…</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>#<SPAN
style="mso-tab-count: 1">
</SPAN>This<SPAN style="mso-tab-count: 1">
</SPAN>file<SPAN
style="mso-tab-count: 1">
</SPAN>was<SPAN style="mso-tab-count: 1">
</SPAN>created<SPAN style="mso-tab-count: 1"> </SPAN>by<SPAN
style="mso-tab-count: 1">
</SPAN>g_rms_mpi<SPAN
style="mso-tab-count: 5">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>#<SPAN
style="mso-tab-count: 1">
</SPAN>which<SPAN style="mso-tab-count: 1"> </SPAN>is<SPAN
style="mso-tab-count: 1">
</SPAN>part<SPAN style="mso-tab-count: 1">
</SPAN>of<SPAN
style="mso-tab-count: 1">
</SPAN>G<SPAN
style="mso-tab-count: 1">
</SPAN>R<SPAN
style="mso-tab-count: 1">
</SPAN>O<SPAN
style="mso-tab-count: 1">
</SPAN>M<SPAN
style="mso-tab-count: 1">
</SPAN>A<SPAN
style="mso-tab-count: 1">
</SPAN>C<SPAN
style="mso-tab-count: 1">
</SPAN>S:<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>#<SPAN
style="mso-tab-count: 1">
</SPAN>Gravel<SPAN style="mso-tab-count: 1"> </SPAN>Rubs<SPAN
style="mso-tab-count: 1"> </SPAN>Often<SPAN
style="mso-tab-count: 1"> </SPAN>Many<SPAN
style="mso-tab-count: 1"> </SPAN>Awfully<SPAN
style="mso-tab-count: 1">
</SPAN>Cauterized<SPAN
style="mso-tab-count: 1"> </SPAN>Sores<SPAN
style="mso-tab-count: 4">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>#<SPAN
style="mso-tab-count: 1">
</SPAN>All<SPAN
style="mso-tab-count: 1">
</SPAN>this<SPAN style="mso-tab-count: 1">
</SPAN>happened<SPAN
style="mso-tab-count: 1">
</SPAN>at:<SPAN
style="mso-tab-count: 1">
</SPAN>Tue<SPAN style="mso-tab-count: 1">
</SPAN>Oct<SPAN style="mso-tab-count: 1">
</SPAN>25<SPAN
style="mso-tab-count: 1">
</SPAN></SPAN><?xml:namespace prefix = st1 ns =
"urn:schemas-microsoft-com:office:smarttags" /><st1:time Hour="13"
Minute="51"><SPAN lang=EN-US>13:51:37</SPAN></st1:time><SPAN lang=EN-US><SPAN
style="mso-tab-count: 1">
</SPAN>2005<SPAN
style="mso-tab-count: 2">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>#<SPAN
style="mso-tab-count: 11">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>@<SPAN
style="mso-tab-count: 1">
</SPAN>title<SPAN style="mso-tab-count: 1">
</SPAN>RMSD<SPAN
style="mso-tab-count: 9">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>@<SPAN
style="mso-tab-count: 1">
</SPAN>xaxis<SPAN style="mso-tab-count: 1"> </SPAN>label<SPAN
style="mso-tab-count: 1"> </SPAN>Time (ps)<SPAN
style="mso-tab-count: 8">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>@<SPAN
style="mso-tab-count: 1">
</SPAN>yaxis<SPAN style="mso-tab-count: 1"> </SPAN>label<SPAN
style="mso-tab-count: 1"> </SPAN>RMSD (nm)<SPAN
style="mso-tab-count: 8">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>@TYPE<SPAN
style="mso-tab-count: 1">
</SPAN>xy<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>@<SPAN
style="mso-tab-count: 1">
</SPAN>subtitle<SPAN style="mso-tab-count: 1"> </SPAN>DAM after lsq fit to
DAM<SPAN
style="mso-tab-count: 9">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>0<SPAN
style="mso-tab-count: 1">
</SPAN>0,0002<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>2<SPAN
style="mso-tab-count: 1">
</SPAN>1,8792<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>4<SPAN
style="mso-tab-count: 1">
</SPAN>1,3783<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>6<SPAN
style="mso-tab-count: 1">
</SPAN>1,3538<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>8<SPAN
style="mso-tab-count: 1">
</SPAN>2,0421<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>10<SPAN
style="mso-tab-count: 1">
</SPAN>2,0478<SPAN
style="mso-tab-count: 10">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>12<SPAN
style="mso-tab-count: 1">
</SPAN>2,0536<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>14<SPAN
style="mso-tab-count: 1">
</SPAN>2,4779<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>16<SPAN
style="mso-tab-count: 1">
</SPAN>2,4665<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>18<SPAN
style="mso-tab-count: 1">
</SPAN>3,1466<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>20<SPAN
style="mso-tab-count: 1">
</SPAN>2,642<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>22<SPAN
style="mso-tab-count: 1">
</SPAN>2,6397<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>24<SPAN
style="mso-tab-count: 1">
</SPAN>2,9798<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>26<SPAN
style="mso-tab-count: 1">
</SPAN>4,1681<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>28<SPAN
style="mso-tab-count: 1">
</SPAN>2,9859<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>30<SPAN
style="mso-tab-count: 1">
</SPAN>2,9585<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>32<SPAN
style="mso-tab-count: 1">
</SPAN>3,2852<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>34<SPAN
style="mso-tab-count: 1">
</SPAN>3,2984<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>36<SPAN
style="mso-tab-count: 1">
</SPAN>3,2861<o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>38<SPAN
style="mso-tab-count: 1">
</SPAN>4,0952 …..</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>…</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US>…</SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN
lang=EN-US>..<o:p></o:p></SPAN></P></DIV><p><table cellpadding=8><tr><td style="background: white; color:#909090; font-family: sans-serif;"><span style="font-size: 10pt; font-weight: bold; color=#404040">Ten list został przeskanowany przez program <a href="http://www.mks.com.pl"><span style="color: red; font-size:10pt;">ArcaMail</span></a></span><br><span style="font-size: 8pt; font-weight: normal;">Silnik (2005-06-03/2005-10-25)</span></td><td style="background: white; color:#909090; font-family: sans-serif;"><span style="font-size: 10pt; font-weight: bold; color=#404040">This message has been scanned by <a href="http://www.mks.com.pl"><span style="color: red; font-size:10pt;">ArcaMail</span></a></span><br><span style="font-size: 8pt; font-weight: normal;">Engine (2005-06-03/2005-10-25)</span></td></tr></table></p></BODY></HTML>