[gmx-users] RDF convergence

Sudip Das das.sudip37 at gmail.com
Fri Dec 4 10:14:14 CET 2015


I am using g_rdf command (within gromacs-5.0.5) to calculate rdf as follow:

g_rdf_mpi_d -f .xtc -n .ndx -o rdf -cn

But the rdf is not getting converged to 1 exactly, rather it converges to
approximately 1.03. Whenever I am calculating rdf like this for different
sets of atoms, I am getting the same thing.

Can anyone please tell me why is this happening and what is the way out?
Any kind of help will be highly appreciated.

Thanks in advanced,


More information about the gromacs.org_gmx-users mailing list