On Wed, 22 Oct 2008 17:38:58 -0400
"Daniel K" <[EMAIL PROTECTED]> wrote:
I have been trying to use g_rotacf with a simulation run for 40 ps (20000)
with steps of 2fs and the frames where extracted every 50 fs (25 frames).
The trajectory file is correct because it has 801 frames. When I calculate
the g_rotacf I only get 20 ps and the time step is 50 fs. Does any body no
why?
What is wrong with this? By default g_rotacf plots only half of the time
correlation function ...
I do not know what you looking at but 40 ps is pretty short simulation.
This is the header and end of the file that I get
# This file was created Mon Oct 20 11:38:06 2008
# by the following command:
# g_rotacf -P 2 -f md_noT.trr -s md_noT.tpr -n NC.ndx -o md_noT_ACF.xvg -d
#
# g_rotacf is part of G R O M A C S:
#
# Glycine aRginine prOline Methionine Alanine Cystine Serine
#
@ title "Rotational Correlation Function"
@ xaxis label "Time (ps)"
@ yaxis label "C(t)"
@TYPE xy
0.000 1.00000
0.050 0.95376
0.100 0.90907
....
19.800 -0.22896
19.850 -0.22921
19.900 -0.23028
19.950 -0.23078
20.000 -0.23111
&
-----------------------------------------------------
XAvier Periole - PhD
- Molecular Dynamics Group -
NMR and Computation
University of Groningen
The Netherlands
-----------------------------------------------------
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