Hello all,
I have some MD trajectories and I have to calculare g(r) and other distribution functions.
Is there an easy way to compute them using VMD software? Maybe with a plug-in?
Thank you.
Hi Francesco,
If you use lammps you can calculate g(r) directly.
Also, if you have the trajectories you can have it using OVITO.
http://www.ovito.org/
Open the trajectorie
go to "Add modification" and then to "coordination analysis": there you have it.
best
A
I used GROMACS to generate the trajectories.
I was able to obtain some radial distribution functions with VMD, however these are the so-called h(r) (basically a counting of the contacts), while I would like to have true g(r).
use gromacs tools gmx_rdf:
http://manual.gromacs.org/programs/gmx-rdf.html
In case you are still wondering how to do it with VMD:
http://www.ks.uiuc.edu/Research/vmd/plugins/gofrgui/
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