Dear GROMACS-ites,
I am a little confused by the behavior of g_msd. I have a trr file with
data points from t=0 to t=100 ps and thought that the following command
would perform a regression for the data points between t=60 ps and t=100
ps to determine the diffision constant of the ammonia gas in the simualtion:
*g_msd -f mdtraj.trr -s mdtopol.tpr -type x -b 60 -e 100*
However, the output:
*
/trn version: GMX_trn_file (single precision)
Reading frame 900 time 90.000
Used 4 restart points spaced 10 ps over 39.9 ps
Fitting from 4 to 35.9 ps
D[ NH3] 3625.5647 (+/- 2802.0500) 1e-5 cm^2/s
/*
seems to indicate that the regression was performed between t=4 ps and
t=35.9 ps.
Could you please explain to me what is happening?
Thanks.
Darrell
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