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Re: Refmac Output



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Frank von Delft wrote:
> 
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> 
> Dear All
> 
> I've been running Refmac jobs on my data (P6122) and they seem to be
> working just fine, R factor drops and everything, and the density looks
> wonderfull and all that sort of thing.  There's just one spot in the
> output, though, that looks really weird, and I was wondering if you know
> why it is, and whether I need to bother about it:
> 
>  *** Total Functional value and derivatives: This SHOULD be decreasing!
> ***
>  Before shifts       0.1623E+12     -783.1
>  After shifts        0.1641E+12     -671.8
> 11464383.000-8770632.000-8244789.000
> -8770632.00019738516.00029513568.000
> -8244789.00029513568.000************
>     1119.725   -1044.303    5225.161
> 27600144.000************************
> ************19988758.00018202146.000
> ************18202146.000************
>     -399.601    2168.621   -6135.545
> 26655842.000************************
> ************10253554.00013968888.000
> ************13968888.00042687068.000
>     1012.289   -1232.287    -621.975
> 23744024.000************-5905118.500
> ************10899786.000 8988413.000
> -5905118.500 8988413.00023299596.000
>      367.658     497.755     958.735
> 17204054.000************************
> ************11328538.000 8703612.000
> ************ 8703612.00098972864.000
>    -2717.495    1729.665    6226.239
> 11684136.000-9709490.000************
> -9709490.00012111650.000 8717660.000
> ************ 8717660.00097106480.000
>      379.714   -1906.561    4028.258
>  8821882.000-9976718.000-9316971.000
> -9976718.00012449822.000 9834745.000
> -9316971.000 9834745.00019711662.000
>      850.377   -1361.989     679.331
> 20281676.000-7160791.500************
> -7160791.50017548048.00020181396.000
> ************20181396.00085914744.000
>     -409.956    -241.045    2510.006
> 15175331.000-9123793.000************
> -9123793.000 7925314.500 9812309.000
> ************ 9812309.00074282880.000
>     -988.502     852.739    -189.635
>  4338229.000-4873609.500-1889535.375
> -4873609.50015394180.00012800446.000
> -1889535.37512800446.00058796792.000
>     -367.640    2016.166    6897.776
> 
>     ****                Distance information                ****
> 
> I get these asterisks with each cycle - they look wrong, but as I said,
> the refinement seems to be quite happy.
> 
> Thanks in advance.
> Phraenquex

Dear Phraenquex

Ingnore asterisks. They are just values of second derivative matrix and 
garidents for few parameters. They are just too big for given 
format statement in REFMAC. I will remove it.

Regards
Garib
-- 
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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 43 35 89, work:  +44 (1904) 43 25 65
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