<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Hi, all.<br><br>I am analyzing the hydrogen bond lifetime of water molecules around polar atoms of my molecule. However, I have faced different HB lifetime definitions in different sources. A sample of what I obtained employing g_hbond is below:<br><br>"g_hbond -f .xtc -s .tpr -n .ndx -ac .xvg -b 0 -e 10000"<br><br>Type Rate (1/ps) Time (ps) DG (kJ/mol)<br>Forward 0.797 1.254 5.089<br>Backward 0.061 16.475 11.474<br>One-way 1.323 0.756 3.835<br>Integral
0.948 1.055 4.661<br>Relaxation 2.195 0.456 2.579<br><br># In GROMACS 3.3 manual, page 171, it is said that "the integral of C(t) gives a rough estimate of the average H-bond lifetime", which points to a HB lifetime of 1.055 ps (right?);<br># On the other hand, in previous discussion in this list, I have found that "according to Luzar the time corresponding to the forward rate constant should be regarded as 'the' hbond lifetime", which points to a HB lifetime of 0.797;<br><br>Can anyone please clarify such points?<br><br>Thanks in advance,<br>Laércio Pol-Fachin<br></td></tr></table><br>
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