Hi Mark, 1) I see from the parameters file that you are using an outdated version of the program where there was a bug in occupancy refinement. Please install the latest version. 2) As Ralf mentioned, in the latest version the constraints for occupancies of atoms in alternative conformations are built automatically based on input PDB file. You don't need to change any parameter for this and you don't need to give selections too. Pavel. On 5/27/2008 12:08 PM, Mark Collins wrote:
Hi I have an unexpected result, my syntax must be incorrect. The relevant script commands are below, the problem is residues A113 and B143 have alternate conformation occupancies that sums to 0.98 to 1.06 respectively. Clearly alternate conformations of a single residue should sum to 1 (or less than 1 possibly). Any suggestions please? Thank you, Mark
refine { strategy = *individual_sites \ rigid_body \ *individual_adp \ group_adp \ tls \ individual_occupancies \ *group_occupancies \ group_anomalous \
occupancies { individual = None group = chain A and resid 113 and altid A group = chain A and resid 113 and altid B group = chain B and resid 143 and altid A group = chain B and resid 143 and altid B } }
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