[gmx-users] can gromacs read amber trajectory

Lydia aether2006 at gmail.com
Sat Feb 18 17:54:57 CET 2006


    If I calculate hbond it won't  give error information but  the
hbnum.xvgwill be
-----------------------------------------------------------------------------------------------------------------
cat hbnum.xvg

# This file was created Sat Feb 18 08:44:34 2006
# by the following command:
# g_hbond -f nmwt.g87 -s nmwt.tpr -n index.ndx -num -hbm -a 120
#
# g_hbond is part of G R O M A C S:
#
# GRowing Old MAkes el Chrono Sweat
#
@    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"
       801          11           4
----------------------------------------------------------------------------------------------------------------
     I'm expecting 800 rows of numbers which are the number of hbonds as  a
function of time (800ps).  But it  has only one row to give out the average
number of hbonds per timeframe 11.000 out of 330 possible.

Best wishes
Lydia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060218/47a40338/attachment.html>


More information about the gromacs.org_gmx-users mailing list