subject:"\[ccp4bb\] ions in REFMAC refinament"

Re: [ccp4bb] ions in REFMAC refinament

2011-11-01 Thread Garib N Murshudov

You do not have to change dictionary. You can specify charges on atoms using element columns in the pdb file. For example: ATOM139 O HOH A 35 13.139 -4.487 5.983 1.00 31.43 AA1 O ATOM140 CL CL A 35 13.139 -7.487 5.983 1.00 31.43 AA1 CL-1 Regards Garib

[ccp4bb] ions in REFMAC refinament

2011-11-01 Thread Ivan Shabalin

Dear Refmac users, Im a bit confused how Refmac treats ions. In the monomers library I can find Cl.cif: CL . 'chlorine' non-polymer 1 1 . # data_comp_CL # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_