VMD-L Mailing List
From: . Juita (juita_at_uon.edu.au)
Date: Mon Jan 13 2014 - 18:27:09 CST
Dear VMD users,
I am trying to calculate the RDF from the trajectories files obtained from DFTB+ and CPMD simulation. However, the value drops to zero after about 7.2 A. It does not reach one in long distances. I tried to increase the simulation box, but the results still indicate the value of zero after 7.2 A. The attached is the example of the geometry of the trajectories. I would appreciate any assistance for this issue.
Many thanks and best regards,
- text/plain attachment: geom-33ps.out.xyz