[gmx-users] Help with g_vanhove
Juan M Vanegas
jmvanegas at ucdavis.edu
Thu Jun 24 22:28:40 CEST 2010
Dear gmx users,
I am trying to calculate the Van Hove correlation function (G(r,t))
using the utility g_vanhove. However, I don't seem to be able to make it
work. The program outputs files, but the points are all 0 except at r=0.
My simulation is a hydrated lipid bilayer with 128 molecules. I have
tried selecting whole molecules, single atoms, pairs of atoms but they
show no difference. I tried looking at the source code to see if
anything obvious would pop up, but there are no comments on any of the
functions so it's pretty difficult figuring out what it does. I'm using
gromacs 4.0.7. Any help would be appreciated.
Juan M. Vanegas
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