[ccp4bb]: QQDEN error

["Hurley, Thomas D." <thurley@iupui.edu>]

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Dear All,

We're refining a rather large refmac problem (4000 amino acids; 35,000 atoms; and eight protein chains) with data to 1.4 A (720,000 unique reflections) and have run into a perplexing problem with QQDEN dimensioning.  We've changed the QQDEN statement in pls_incl.fh from the supplied 20,000,000 to a larger number and recompiled.  But we are always getting the same error message independent of the chosen value for QQDEN.  It seems that the value for QQDEN in pls_incl.fh is being ignored during recompilation and for that matter even in the initial compilation, since the internal program value (10,000,000) is not even the initial setting in pls_incl.fh, supplied with ccp4 v4.2.1.  This error occurs on both Dec Alpha and SGI installations (haven't tried the linux version, but I suspect a similar error).

Message from Refmac:
>
  Xray refinement
 Limits of asymmetric unit      : 1.00 1.00 0.25
 Grid spacing to be used        :   360  360  432
 Maximuum H,K,L                 :    99  107  124
 Minimum acceptable grid spacing:   222  240  278
 
 
 Size for R_SCRATCH is not enough  You need QQDEN at least      19571051     10000000
===> Error:  Error: Increase QQDEN
>

Any Ideas?

Tom Hurley
Indiana University School of Medicine