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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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