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you are using an outdated version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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