Hello,

I currently am working to complete the NMR structure determination of a protein via CYANA. I have been able to minimize the structure using CYANA but would like to do a water refinement. This is why I have chosen to use the Crystallography and NMR System (CNS) because they have scripts to do just that. I found a set of scripts (RECOORD scripts) that would do this for me however the scripts for creating the topology file are for version 5.3 and cns_solve_1.3 uses scripts for 5.4. I tried just manually changing the version names from 5.3 to 5.4 in the *.inp and *.sh files so the scripts would just run but I get problems when I generate the the extended protein structure (missing backbone in the .pdb file) which causes more problems down the line.

Overall, I want to ask if any one uses a system to refine their structures in water or if there my be a simple fix to my "version" problem with these scripts. Any ideas are welcomed. Thank you.