Matthew BOWLER schrieb:
Dear BB,I have refined a 1.05A structure with shelxl and would now like to get some values on the coordinate error by doing a least squares full matrix cycle, unrestrained. I have followed all the procedures that I can find, but I keep getting the error message ** ARRAY B TOO SMALL FOR THIS PROBLEM ** even though I have added the line BLOC 1 N_1001 > LAST. Is there a way round this? I really only want the errors on a ligand so would it help to do the full matrix refinement only on a selected set of atoms? Many thanks, yours, Matt.
Hi Matt,I believe I found and fixed this some time ago. I even believe my change was approved by George Sheldrick. So if George does not answer himself, I'd tried to modify shelxh near line 8780 to read:
WRITE(IR,2)IM/8
IF(NP.GT.IM/8)CALL SXER('TOO MANY PARAMETERS - MAXIMUM ALLOWED'
+//IR(1:6)//' - increase IM !')
164 NL=28
165 print*,'lm required, available:',lo,lm
print*,'a(177)=',a(177)
CALL SXER('SX3H: ARRAY '//IH(NL)//' TOO SMALL FOR THIS PROBLEM')
As you see, most likely you'll have to increase IM.
BTW,
a) you might have to compile a 64bit version to accommodate full-matrix
b) I have a version that uses BLAS for the matrix inversion which is
much faster.
HTH, Kay -- Kay Diederichs http://strucbio.biologie.uni-konstanz.de email: [email protected] Tel +49 7531 88 4049 Fax 3183 Fachbereich Biologie, Universität Konstanz, Box M647, D-78457 Konstanz This e-mail is digitally signed. If your e-mail client does not have the necessary capabilities, just ignore the attached signature "smime.p7s".
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