Hi evergyone,
I analysed the number of hydrogenation bond with Gromacs 4.0.4 by running
g_hbond -s md.tpr -f md.xtc -num numhbond.xvg
There are 3 columns in the output files.
The first column = frame
The second column = H bonds
The third column = pairs within 0.35nm
The third column value is the number of all pairs with 0.35nm including the H
bonds, but why the value is less than the second column value (the number of H
bonds).
This is my output of g_hbond.
@ title "Hydrogen Bonds"
@ xaxis label "Time"
@ yaxis label "Number"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Hydrogen bonds"
@ s1 legend "Pairs within 0.35 nm"
2000 1 0
2000.5 1 0
2001 1 0
2001.5 1 0
2002 1 0
2002.5 1 0
2003 1 1
2003.5 1 0
2004 1 0
2004.5 1 1
2005 1 0
2005.5 1 0
2006 1 0
2006.5 1 0
2007 1 1
2007.5 2 0
2008 1 0
2008.5 1 0
Jinyao Wang
wan...@ciac.jl.cn
2010-08-13
--
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
