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<DIV><SPAN class=025580918-24072002><FONT size=4>Hi,</FONT></SPAN></DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4></FONT></SPAN> </DIV>
<DIV><SPAN class=025580918-24072002> <FONT size=4>I'm
interested in looking at backbone N-H or Ca-H order parameters, and comparing
then to and NMR experiment. I have a couple of questions..</FONT></SPAN></DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4></FONT></SPAN> </DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4>(1) My simulations were done
with the GROMACS force field that does not include the hydrogens explicitly.
Although these hydrogens exist in the trajectory files, can I accurately get
good rotational autocorralation data from these?</FONT></SPAN></DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4></FONT></SPAN> </DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4>(2) I'm using the g_rotacf
program to do my analysis, looking at individual N-H bonds at specific residues
(using the '-d' parameter). Is there an easier way to extract a list of
rotational autocorrelation times for a type of bond (ex: backbone N-H bonds) or
backbone model-free order parameters?</FONT></SPAN></DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4></FONT></SPAN> </DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4>I appreciate any advice and
suggestions, thanks.</FONT></SPAN></DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4></FONT></SPAN> </DIV>
<DIV><SPAN class=025580918-24072002><FONT size=4>Justin</FONT></SPAN></DIV>
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