[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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