Could you please try refmac 5.6. I think we have fixed this problem. It is available from:
www.ysbl.york.ac.uk/refmac/latest_refmac.html You need to take experimental version (it is now fairly stable) Regards Garib On 6 Sep 2010, at 15:01, Lionel Costenaro wrote: > Hello, > > When I run Refmac with the mixed iso/anisotripic B-value option (refi bref > MIXED), refmac failed with the error message below. > My pdb comes from previous refmac runs with anisotropic B values for all > atoms (H generated but not written). > I just removed from the pdb the ANISOU lines for all water molecules. > > Refmac with "refi bref ANIS" (all anisotropic B) works fine (normal > termination) with the same input data and pdb - with all ANISOU lines. > CCP4Interface 2.0.5 > Refmac_5.5.0102 > > Any comments, help, fix are welcome. > > Best regards, > Lionel > > ****************** > CGMAT cycle number = 1 > > ..... > Trying gamma equal 0.000000 > Not converging with gamma equal 0.000000 > Trying gamma equal 5.5000003E-02 > Not converging with gamma equal 5.5000003E-02 > Trying gamma equal 0.1155000 > ..... > Not converging with gamma equal 2655.967 > Trying gamma equal 2921.619 > Not converging with gamma equal 2921.619 > Trying gamma equal 3213.836 > Gamma decreased to 3155.393 > *************************************************************************** > * Information from CCP4Interface script > *************************************************************************** > The program run with command: /all/programas/ccp4-6.1.2/bin/refmac5 XYZIN > "/data/refmac8-coot-0Wiso.pdb" XYZOUT "/tmp/lcocri/21_2_pdb_1.tmp" HKLIN > "/data/4_unique1.mtz" HKLOUT "/tmp/lcocri/21_3_mtz_1.tmp" LIBIN > "/data/ligand.cif" LIBOUT "/data/21_lib.cif" > has failed with error message > child killed: SIGABRT > *************************************************************************** > > > #CCP4I TERMINATION STATUS 0 child killed: SIGABRT > #CCP4I TERMINATION TIME 06 sep 2010 15:28:12 > #CCP4I MESSAGE Task failed > > > > >
