Refmac version

From: Kavyashree M
Date: 19 March 2012 10:10

Dear users,

I was using Refmac 5.5.0102 (ccp4- 6.1.2) for refining the structures, I was supposed to do one more round
of refinement with final model but unfortunately system crashed and i had to install the new version of ccp4
(6.2.0) which has refmac-5.6.0117. So my doubt here is - can I do the refinement of the final model with this
version of refmac or do I need to complete with the older version itself?

I however tried replacing the older version of refmac in place of new refmac. But the job failed while running
(in the new interface) with an error message
" ERROR: number of monomers >  3000 /lib. limit/
  Change parameter MAXMLIST in "lib_com.fh"

Do i need to use the old interface itself or can i use the new interface to run old refmac binary? Kindly provide
some suggestion.

Thanking you
With Regards
Kavya

-

Dear Kavya,

I would trust the authors of such programs (ccp4-, phenix-,
shelx-collection et al.) to only release new versions of their programs
if they believe that version is an improvement over the previous version
;-) and generally use the latest version of their programs.

You can get the latest version of refmac5 from Garib Murshudov's web
site (http://www.ysbl.york.ac.uk/~garib/refmac/latest_refmac.html) and
copy the binary into the binary directory of you ccp4-6.2.0 installation.

When you run refmac, the header lists the program version so you can
check that your environment picked up the correct version.

Best wishes,
Tim

----------
From: Garib N Murshudov

Dear Kavya

In principle you should be able to use newer version for old pdb file unless you have pdb v2 namings for DNA/RNA etc.

New version of ccp4 has more dicitionary elements (10000 or so). Older version was compiled for 3000. That is the reason why old version does not work with new dictionary.

regards

Garib

Garib N Murshudov