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
