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Thanks again Xavier,<br>
I have this problem:<br>
I have a peptide whit unknown structure, whit "modeler" i get 10 diferents
structures of my peptide, and then.....<br>
i use SA whith the ten models to obtain a "superminimized structure" but
my final structures are NOT similar<br>
:-( . i have the idea that my simulations converge to a unique structure
(my SA = "1000K" to 300K) you say 10 000 i will probe <br>
with 10000 to see what happens. ??????? <br>
<br>
<br>
<br>
Xavier Periole wrote:<br>
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<div><font face="Arial" size="2">I guess you have been reading papers from
NMR procedures to </font></div>
<div><font face="Arial" size="2">generate </font><font face="Arial"
size="2">their models corresponding to the data. If that what you </font></div>
<div><font face="Arial" size="2">are doing </font><font face="Arial"
size="2">It would be easier to get a program that NMR people </font></div>
<div><font face="Arial" size="2">use, </font><font face="Arial"
size="2">is is probably implemented </font></div>
<div><font face="Arial" size="2">It seeems difficult to do that automatically
in gromacs, at least for me.</font></div>
<div><font face="Arial" size="2">I guess you that could modify </font><font
face="Arial" size="2">the strength of the constant on the angles</font></div>
<div><font face="Arial" size="2">and bonds in the parameter file and do
that for each temperature you</font></div>
<div><font face="Arial" size="2">need but that's gonna to be a pain in
the ...</font></div>
<div><font face="Arial" size="2">I don't know what you are doing but I
can assure you that at 10000 K </font></div>
<div><font face="Arial" size="2">the system is pretty flexible. Try to
simulate it for 10 ps at 10000 K </font></div>
<div><font face="Arial" size="2">and look at the trajectory !! It should
convice you. But I don't know if</font></div>
<div><font face="Arial" size="2">it is relevant for your problem. </font></div>
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<div><font face="Arial" size="2">XAvier</font></div>
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