[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
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