Dechang Li wrote:
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?
You might find this thread interesting:
http://lists.gromacs.org/pipermail/gmx-users/2009-February/039955.html
-Justin
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: lid...@mails.tsinghua.edu.cn
=========================================
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
