[gmx-users] How to calculate the lifetime of one hydrogen bond
Dechang Li
li.dc06 at gmail.com
Fri Oct 30 13:06:09 CET 2009
Dear all,
I want to calculate the lifetime of one hydrogen bond. I used g_hbond to do this. Here is the out put:
Hydrogen bond thermodynamics at T = 298.15 K
--------------------------------------------------
Type Rate (1/ps) Time (ps) DG (kJ/mol)
Forward -0.001 -1750.289 -666.000
Backward -0.001 -930.928 -666.000
One-way 0.000 6622.058 26.338
Integral 0.001 739.899 20.905
Relaxation 0.778 1.286 5.152
Which is the lifetime of the hydrogen bond? What does the "Forward", "Backward" etc. mean?
Best regards,
2009-1030
=========================================
Dechang Li, Ph.D Candidate
Department of Engineering Mechanics
Tsinghua University
Beijing 100084
P.R. China
Tel: +86-10-62773574(O)
Email: lidc02 at mails.tsinghua.edu.cn
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