There is nothing to worry about this message. I just means that some
of your B values may be too large.
It does not affect refinement as far as I remember.
Garib
On 19 Nov 2007, at 21:13, mark Mayer wrote:
Hello,
I'm running a TLS refinement with Refmac and keep getting the
following output in my logfile.
B ARRAY FOR HESSIAN TABULATION TOO BIG
VALUE RESET TO MAXIMUM
On the next round of refinment e.g below everything seems normal,
but each cycle end with this
warning. Can I (should I) set the array to a larger size? Or is the
size chosen by Refmac OK.
Log file follows
Convergence reached with no gamma cycles
CGMAT cycle number = 10
B ARRAY FOR HESSIAN TABULATION TOO BIG
VALUE RESET TO MAXIMUM
weigth matrix 0.5000000
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-----
Restraint type N restraints Rms Delta Av(Sigma)
Bond distances: refined atoms 4263 0.015
0.022
Bond angles : refined atoms 5772 1.515
1.984
----------------------------------------------------------------------
-----
----------------------------------------------------------------------
-----
Overall : scale = 0.995, B = 0.000
Babinet"s bulk solvent: scale = 0.272, B = 96.598
Partial structure 1: scale = 0.329, B = 24.065
Overall anisotropic scale factors
B11 = 0.88 B22 = 0.88 B33 = -1.76 B12 = 0.00 B13 = 0.00 B23
= 0.00
----------------------------------------------------------------------
-----
----------------------------------------------------------------------
-----
Overall R factor = 0.1839
Free R factor = 0.2114
Overall figure of merit = 0.8722
----------------------------------------------------------------------
-----
Trying gamma equal 0.0000000E+00
Convergence reached with no gamma cycles
Thanks
