For twinning: here is a bit of an ins file
You need to add the lines BASF x
and TWIN operator
This has started with the twin fraction 0.3, and twin operator k,h,-l
BASF will refine very quickly and can be started from more or less any
value I find.
Re ATP - no help..
Eleanor
LATT -1
SYMM -Y, X-Y, 2/3+Z
SYMM -X+Y, -X, 1/3+Z
SFAC C H N O S
UNIT 8985 17043 2391 2826 54
DEFS 0.02 0.1 0.01 0.04
CGLS 10
SHEL 10 0.1
FMAP 2
PLAN 200 2.3
LIST 6
WPDB 2
TWIN 0 1 0 1 0 0 0 0 -1
BASF 0.3
DELU $C_* $N_* $O_* $S_*
SIMU 0.1 $C_* $N_* $O_* $S_*
ISOR 0.1 O_4001 > LAST
CONN 0 O_4001 > LAST
BUMP
SWAT
REM HOPE
Nat Echols wrote:
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quick ones:
1) How do I refine the twinning fraction? I'm using the BASF value
from Todd Yates' server, which improves Rfree considerably and
apparently is a decent estimate, but I'd like to be thorough.
2) Anyone have the HFIX commands for GTP? Alternately, ATP would be
easy to modify - much easier than figuring them out myself.
thanks,
Nat
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