[gmx-users] coordination atoms of ion

[marzieh dehghan]

Hi every body

I have a protein which contains 6 calcium ions. after running MD with
gromacs, output file resulting from MD superimpose input file. it showed
calcium ions weren't in their origin coordinate.

I would like to define coordination atoms for calcium ions. please let me
know how I can solve this problem?

thanks a lot

best wishes
-- 




*Marzieh DehghanPhD Candidate of BiochemistryInstitute of biochemistry and
Biophysics (IBB)University of Tehran, Tehran- Iran.*