Re: [ccp4bb] how to tie water mols in refmac

2010-07-17 Thread Garib Murshudov
You can use harmonic restraint. There is no option on the interface. However you can create and use keyword file on the interface. In the keywords file you need to give instruction where you want to put harmonic restraints. Syntax is: for particular atom: external harmonic chain [ch] residue

[ccp4bb] how to tie water mols in refmac

2010-07-16 Thread Tzu-Ping Ko
Dear CCP4BB users: I have recently switched to use REFMAC5 instead of CNS in the final refinement of a structure. The TLS method gave much better R/Rfree values than did CNS (17/22 vs 25/28 at 2A). In CNS there is a harmonic term to tether some specified atoms to their original positions. I use t