Re: [ccp4bb] Refmac B ARRAY FOR HESSIAN TABULATION

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

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Subject: Re: Refmac B ARRAY FOR HESSIAN TABULATION
From: Garib Murshudov garib {- at -} YSBL {- dot -} YORK {- dot -} AC {- dot -} UK
Date: 2007-11-19

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
>
> ----------------------------------------------------------------------
> -----
> 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
>
>

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CCP4bb <-- 1999 <-- November 1999 <-- 30 November 1999

Previous message:
Subject: Microcrystallography: Call for Papers
From: Richard Gillilan reg8 {- at -} CORNELL {- dot -} EDU
Date: 2007-11-19

Next message:
Subject: Re: Unmerged output from Scala
From: hari jayaram harijay {- at -} GMAIL {- dot -} COM
Date: 2007-11-19