[gmx-users] angular velocity autocorrelation
Vigneshwar Ramakrishnan
vmsrvignesh at gmail.com
Wed Mar 23 10:48:01 CET 2011
Dear Users,
I need to calculate the angular velocity correlation function. From the
gromacs discussion forum, I understand that one should be able to use
g_rotacf to calculate the angular velocity correlation function (
http://oldwww.gromacs.org/pipermail/gmx-users/2004-September/012278.html).
However, when I look into the g_rotacf function, if I am not mistaken, the
rotational correlation function gives us the autocorrelation of the normal
vector to the two vectors defined in the input. It does not provide the
angular "velocity" correlation function.
Could someone give me pointers as to how one can calculate the "angular
velocity" correlation function from g_rotacf? I need this information to
analyze the density of states distribution.
Any help is greatly appreciated.
Thank you,
Sincerely,
Vignesh
--
R.Vigneshwar
Graduate Student,
Dept. of Chemical & Biomolecular Engg,
National University of Singapore,
Singapore
"Strive for Excellence, Never be satisfied with the second Best!!"
I arise in the morning torn between a desire to improve the world and a
desire to enjoy the world. This makes it hard to plan the day. (E.B. White)
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