[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,

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


More information about the gromacs.org_gmx-users mailing list