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Hi Daniel;
Maybe you want to try to perform the refinement of Se and the phase
computation using either SHARP or PHASER which will anyway give you
better HL coefficients than MLPHARE.... Then you'll get much better
density after solvent flattening!
Sorry I could not resist...
Serge.
Le 19 janv. 07 à 17:35, Daniel Adams a écrit :
Hi everyone
I am trying to refine Se sites (obtained by SHELXD) using Mlphare
programme. The dataset is SAD dataset, space group is P1. When I
try to refine 'xyz and alternate OCC and B values' with following
script:
title [No title given]
labin FP=F SIGFP=SIGF
FPH1=F SIGFPH1=SIGF
DPH1=DANO SIGDPH1=SIGDANO
labout -
ALLIN -
PHIB = PHIB_mlphare1 -
FOM = FOM_mlphare1 -
FH1 = F_aps_mlphare1 -
PHIH1 = PHI_F_aps_mlphare1 -
FHA1 = DANO_aps_mlphare1 -
PHIHA1 = PHI_DANO_aps_mlphare1
fhout deriv -
1
apply
cycle 10
skip 100
resolution 15.0 2.8
print AVE AVF
deriv Se
dcycle -
phase all -
refcyc all -
kbov all
ISOERROR 0.00 0.00 0.00 0.00 -
0.00 0.00 0.00 0.00
ANOERROR 25.75 30.10 16.83 21.78 -
15.89 23.29 26.93 29.55
The programme fails and shows following error:
**** IN SUBROUTINE MATSOL: DET IS LESS THAN 10E-30****
**** Possible causes: *****
You have an atom on a special position where one parameter must be
fixed?;
You have not fixed one coordinate in a polar spacegroup? eg: one
XYZ in P1, one Y in P21; one Z in P3
You are refining a property whch is indeterminate?
eg: AX or AOCC without setting DPH; AX when AOCC equals zero
Is there something I am doing wrong in input file or I should fix
these parameters ? If yes how ?
Thanks in advance
Cheers
Daniel
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